{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,26]],"date-time":"2026-03-26T20:30:07Z","timestamp":1774557007118,"version":"3.50.1"},"reference-count":160,"publisher":"Royal Society of Chemistry (RSC)","issue":"12","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Catal. Sci. Technol."],"abstract":"<jats:p>The state-of-the-art and nearest challenges of theoretical modeling in heterogeneous\n          catalysis are presented to guide newcomers to the field.<\/jats:p>","DOI":"10.1039\/c2cy20384g","type":"journal-article","created":{"date-parts":[[2012,7,16]],"date-time":"2012-07-16T08:30:36Z","timestamp":1342427436000},"page":"2405-2417","source":"Crossref","is-referenced-by-count":40,"title":["State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis\n          at the microscopic level"],"prefix":"10.1039","volume":"2","author":[{"given":"N\u00faria","family":"L\u00f3pez","sequence":"first","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Av. Pa\u00efsos Catalans 16 \u2013 43007 Tarragona, Spain"}]},{"given":"Neyvis","family":"Almora-Barrios","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Av. Pa\u00efsos Catalans 16 \u2013 43007 Tarragona, Spain"}]},{"given":"Giuliano","family":"Carchini","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Av. Pa\u00efsos Catalans 16 \u2013 43007 Tarragona, Spain"}]},{"given":"Piotr","family":"B\u0142o\u0144ski","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Av. Pa\u00efsos Catalans 16 \u2013 43007 Tarragona, Spain"}]},{"given":"Luca","family":"Bellarosa","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Av. Pa\u00efsos Catalans 16 \u2013 43007 Tarragona, Spain"}]},{"given":"Rodrigo","family":"Garc\u00eda-Muelas","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Av. Pa\u00efsos Catalans 16 \u2013 43007 Tarragona, Spain"}]},{"given":"Gerard","family":"Novell-Leruth","sequence":"additional","affiliation":[{"name":"Department of Chemistry, CICECO, University of Aveiro, P-3810-193 Aveiro, Portugal"}]},{"given":"M\u00f3nica","family":"Garc\u00eda-Mota","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Stanford University, Stanford, CA 94305, EEUU, USA"}]}],"member":"292","published-online":{"date-parts":[[2012]]},"reference":[{"key":"C2CY20384G\/cit1\/1","doi-asserted-by":"crossref","first-page":"1314","DOI":"10.1002\/aic.13803","volume":"58","author":"Vlachos","year":"2012","journal-title":"AIChE J."},{"key":"C2CY20384G\/cit2\/1","doi-asserted-by":"crossref","first-page":"4319","DOI":"10.1016\/j.ces.2011.05.050","volume":"66","author":"Salciccioli","year":"2011","journal-title":"Chem. Eng. Sci."},{"key":"C2CY20384G\/cit3\/1","doi-asserted-by":"crossref","first-page":"800","DOI":"10.1126\/science.1158009","volume":"321","author":"Carter","year":"2008","journal-title":"Science"},{"key":"C2CY20384G\/cit4\/1","doi-asserted-by":"crossref","first-page":"2163","DOI":"10.1039\/b800260f","volume":"37","author":"N\u00f8rskov","year":"2008","journal-title":"Chem. Soc. Rev."},{"key":"C2CY20384G\/cit5\/1","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1038\/nchem.121","volume":"1","author":"N\u00f8rskov","year":"2009","journal-title":"Nat. Chem."},{"key":"C2CY20384G\/cit6\/1","doi-asserted-by":"publisher","DOI":"10.1039\/c2cy20261a","author":"Sabbe","year":"2012","journal-title":"Catal. Sci. Technol."},{"key":"C2CY20384G\/cit7\/1","doi-asserted-by":"crossref","first-page":"2044","DOI":"10.1002\/jcc.21057","volume":"29","author":"Hafner","year":"2008","journal-title":"J. Comput. Chem."},{"key":"C2CY20384G\/cit8\/1","volume-title":"Density\n              functional theory and its application to materials : Antwerp, Belgium, 8\u201310 June\n              2000","author":"Van Doren","year":"2001","unstructured":"V. E.Van Doren ,  C.Van Alsenoy  and\n                 P.Geerlings ,  Density\n              functional theory and its application to materials : Antwerp, Belgium, 8\u201310 June\n              2000 ,  American Institute of Physics ,  Melville,\n              N.Y. ,  2001"},{"key":"C2CY20384G\/cit9\/1","doi-asserted-by":"crossref","first-page":"1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev."},{"key":"C2CY20384G\/cit10\/1","doi-asserted-by":"crossref","first-page":"566","DOI":"10.1103\/PhysRevLett.45.566","volume":"45","author":"Ceperley","year":"1980","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit11\/1","doi-asserted-by":"crossref","first-page":"085104","DOI":"10.1103\/PhysRevB.79.085104","volume":"79","author":"Haas","year":"2009","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit12\/1","doi-asserted-by":"crossref","first-page":"066104","DOI":"10.1103\/PhysRevLett.90.066104","volume":"90","author":"Da Silva","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit13\/1","doi-asserted-by":"crossref","first-page":"1595","DOI":"10.1088\/0034-4885\/58\/12\/001","volume":"58","author":"Darling","year":"1995","journal-title":"Rep. Prog. Phys."},{"key":"C2CY20384G\/cit14\/1","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1103\/PhysRevLett.47.446","volume":"47","author":"Langreth","year":"1981","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit15\/1","doi-asserted-by":"crossref","first-page":"1809","DOI":"10.1103\/PhysRevB.28.1809","volume":"28","author":"Langreth","year":"1983","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit16\/1","doi-asserted-by":"crossref","first-page":"7413","DOI":"10.1103\/PhysRevB.59.7413","volume":"59","author":"Hammer","year":"1999","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit17\/1","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1126\/science.1106435","volume":"307","author":"Honkala","year":"2005","journal-title":"Science"},{"key":"C2CY20384G\/cit18\/1","doi-asserted-by":"crossref","first-page":"6671","DOI":"10.1103\/PhysRevB.46.6671","volume":"46","author":"Perdew","year":"1992","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit19\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit20\/1","doi-asserted-by":"crossref","first-page":"136406","DOI":"10.1103\/PhysRevLett.100.136406","volume":"100","author":"Perdew","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit21\/1","doi-asserted-by":"crossref","first-page":"085108","DOI":"10.1103\/PhysRevB.72.085108","volume":"72","author":"Armiento","year":"2005","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit22\/1","doi-asserted-by":"crossref","first-page":"235116","DOI":"10.1103\/PhysRevB.73.235116","volume":"73","author":"Wu","year":"2006","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit23\/1","doi-asserted-by":"crossref","first-page":"2415","DOI":"10.1103\/PhysRevLett.56.2415","volume":"56","author":"Godby","year":"1986","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit24\/1","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1088\/1367-2630\/7\/1\/126","volume":"7","author":"Rinke","year":"2005","journal-title":"New J. Phys."},{"key":"C2CY20384G\/cit25\/1","doi-asserted-by":"crossref","first-page":"046102","DOI":"10.1063\/1.3193462","volume":"131","author":"Kelkkanen","year":"2009","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit26\/1","doi-asserted-by":"crossref","first-page":"045121","DOI":"10.1103\/PhysRevB.75.045121","volume":"75","author":"Da Silva","year":"2007","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit27\/1","doi-asserted-by":"crossref","first-page":"2544","DOI":"10.1103\/PhysRevLett.82.2544","volume":"82","author":"Perdew","year":"1999","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit28\/1","doi-asserted-by":"crossref","first-page":"15629","DOI":"10.1103\/PhysRevB.56.15629","volume":"56","author":"Moroni","year":"1997","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit29\/1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit30\/1","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"C2CY20384G\/cit31\/1","doi-asserted-by":"crossref","first-page":"234102","DOI":"10.1063\/1.1926272","volume":"122","author":"Paier","year":"2005","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit32\/1","doi-asserted-by":"crossref","first-page":"024103","DOI":"10.1063\/1.2747249","volume":"127","author":"Paier","year":"2007","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit33\/1","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit34\/1","doi-asserted-by":"crossref","first-page":"8207","DOI":"10.1063\/1.1564060","volume":"118","author":"Heyd","year":"2003","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit35\/1","doi-asserted-by":"crossref","first-page":"045132","DOI":"10.1103\/PhysRevB.72.045132","volume":"72","author":"Franchini","year":"2005","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit36\/1","doi-asserted-by":"crossref","first-page":"195128","DOI":"10.1103\/PhysRevB.75.195128","volume":"75","author":"Franchini","year":"2007","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit37\/1","doi-asserted-by":"crossref","first-page":"035404","DOI":"10.1103\/PhysRevB.73.035404","volume":"73","author":"Kiejna","year":"2006","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit38\/1","doi-asserted-by":"crossref","first-page":"063020","DOI":"10.1088\/1367-2630\/10\/6\/063020","volume":"10","author":"Stroppa","year":"2008","journal-title":"New J. Phys."},{"key":"C2CY20384G\/cit39\/1","doi-asserted-by":"crossref","first-page":"056401","DOI":"10.1103\/PhysRevLett.103.056401","volume":"103","author":"Harl","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit40\/1","doi-asserted-by":"crossref","first-page":"246401","DOI":"10.1103\/PhysRevLett.92.246401","volume":"92","author":"Dion","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit41\/1","doi-asserted-by":"crossref","first-page":"081101","DOI":"10.1103\/PhysRevB.82.081101","volume":"82","author":"Lee","year":"2010","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit42\/1","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"C2CY20384G\/cit43\/1","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit44\/1","doi-asserted-by":"crossref","first-page":"8b","DOI":"10.1039\/tf937330008b","volume":"33","author":"London","year":"1937","journal-title":"Trans. Faraday Soc."},{"key":"C2CY20384G\/cit45\/1","doi-asserted-by":"crossref","first-page":"11814","DOI":"10.1021\/jp106469x","volume":"114","author":"Bu\u010dko","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"C2CY20384G\/cit46\/1","doi-asserted-by":"crossref","first-page":"146103","DOI":"10.1103\/PhysRevLett.108.146103","volume":"108","author":"Ruiz","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit47\/1","doi-asserted-by":"crossref","first-page":"245501","DOI":"10.1103\/PhysRevLett.107.245501","volume":"107","author":"Zhang","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit48\/1","doi-asserted-by":"crossref","first-page":"15484","DOI":"10.1021\/jp304542m","volume":"116","author":"B\u0142o\u0144ski","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"C2CY20384G\/cit49\/1","first-page":"384205","volume":"22","author":"Hafner","year":"2010","journal-title":"J. Phys.: Condens. Matter"},{"key":"C2CY20384G\/cit50\/1","doi-asserted-by":"crossref","first-page":"2590","DOI":"10.1021\/ic102443h","volume":"50","author":"\u0141odziana","year":"2011","journal-title":"Inorg. Chem."},{"key":"C2CY20384G\/cit51\/1","volume-title":"Molecular Modeling for the Design of Novel Performance Chemicals and\n              Materials","author":"Grau-Crespo","year":"2012","unstructured":"R.Grau-Crespo  and  U. V.Waghmare ,\n               Molecular Modeling for the Design of Novel Performance Chemicals and\n              Materials ,  CRC Press ,  2012"},{"key":"C2CY20384G\/cit52\/1","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1103\/PhysRevLett.65.353","volume":"65","author":"Zunger","year":"1990","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit53\/1","first-page":"256201","volume":"19","author":"Grau-Crespo","year":"2007","journal-title":"J. Phys.: Condens. Matter"},{"key":"C2CY20384G\/cit54\/1","doi-asserted-by":"crossref","first-page":"1954","DOI":"10.1021\/cm035271y","volume":"16","author":"Grau-Crespo","year":"2004","journal-title":"Chem. Mater."},{"key":"C2CY20384G\/cit55\/1","doi-asserted-by":"crossref","first-page":"225502","DOI":"10.1103\/PhysRevLett.93.225502","volume":"93","author":"Carrasco","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit56\/1","first-page":"255401","volume":"22","author":"Grau-Crespo","year":"2010","journal-title":"J. Phys.: Condens. Matter"},{"key":"C2CY20384G\/cit57\/1","doi-asserted-by":"crossref","first-page":"1925","DOI":"10.1098\/rspa.2010.0512","volume":"467","author":"Grau-Crespo","year":"2011","journal-title":"Proc. R. Soc. A"},{"key":"C2CY20384G\/cit58\/1","first-page":"449","volume":"34","author":"Wulff","year":"1901","journal-title":"Z. Kryst. Miner."},{"key":"C2CY20384G\/cit59\/1","author":"Remediakis","unstructured":"I. N.Remediakis  and  et. al. , personal communication"},{"key":"C2CY20384G\/cit60\/1","doi-asserted-by":"crossref","first-page":"1814","DOI":"10.1103\/PhysRevLett.83.1814","volume":"83","author":"Dahl","year":"1999","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit61\/1","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1016\/j.jcat.2004.01.001","volume":"223","author":"Lopez","year":"2004","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit62\/1","doi-asserted-by":"crossref","first-page":"1379","DOI":"10.1039\/C1CC14922A","volume":"48","author":"Lopez","year":"2012","journal-title":"Chem. Commun."},{"key":"C2CY20384G\/cit63\/1","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1038\/nmat1311","volume":"4","author":"Vang","year":"2005","journal-title":"Nat. Mater."},{"key":"C2CY20384G\/cit64\/1","doi-asserted-by":"crossref","first-page":"1067","DOI":"10.1007\/s10562-011-0632-0","volume":"141","author":"Kleis","year":"2011","journal-title":"Catal. Lett."},{"key":"C2CY20384G\/cit65\/1","doi-asserted-by":"crossref","first-page":"3214","DOI":"10.1021\/ja983616l","volume":"121","author":"Heiz","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"C2CY20384G\/cit66\/1","doi-asserted-by":"crossref","first-page":"485","DOI":"10.2533\/000942902777680180","volume":"56","author":"Stark","year":"2002","journal-title":"Chimia"},{"key":"C2CY20384G\/cit67\/1","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1023\/A:1019028229377","volume":"64","author":"Mavrikakis","year":"2000","journal-title":"Catal. Lett."},{"key":"C2CY20384G\/cit68\/1","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1126\/science.1104168","volume":"307","author":"Yoon","year":"2005","journal-title":"Science"},{"key":"C2CY20384G\/cit69\/1","doi-asserted-by":"crossref","first-page":"1533","DOI":"10.1126\/science.1076248","volume":"297","author":"Boyen","year":"2002","journal-title":"Science"},{"key":"C2CY20384G\/cit70\/1","doi-asserted-by":"crossref","first-page":"1824","DOI":"10.1002\/anie.200461699","volume":"44","author":"Remediakis","year":"2005","journal-title":"Angew. Chem., Int. Ed."},{"key":"C2CY20384G\/cit71\/1","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1038\/nmat1106","volume":"3","author":"\u0141odziana","year":"2004","journal-title":"Nat. Mater."},{"key":"C2CY20384G\/cit72\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0021-9517(02)93741-3","volume":"211","author":"Digne","year":"2002","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit73\/1","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511755651","volume-title":"Introduction to Surface and Thin Film Processes","author":"Venables","year":"2000","unstructured":"J.Venables ,  Introduction to Surface and Thin Film Processes ,\n               Cambridge University Press ,  Cambridge ,\n               2000"},{"key":"C2CY20384G\/cit74\/1","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1016\/j.jcat.2011.09.039","volume":"285","author":"Teschner","year":"2012","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit75\/1","doi-asserted-by":"crossref","first-page":"15679","DOI":"10.1021\/jp048086w","volume":"108","author":"Calatayud","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"C2CY20384G\/cit76\/1","doi-asserted-by":"crossref","first-page":"2345","DOI":"10.1021\/ja910574h","volume":"132","author":"Ganduglia-Pirovano","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"C2CY20384G\/cit77\/1","doi-asserted-by":"crossref","first-page":"2053","DOI":"10.1126\/science.1069325","volume":"295","author":"Hansen","year":"2002","journal-title":"Science"},{"key":"C2CY20384G\/cit78\/1","doi-asserted-by":"crossref","first-page":"1121","DOI":"10.1126\/science.211.4487.1121","volume":"211","author":"Tauster","year":"1981","journal-title":"Science"},{"key":"C2CY20384G\/cit79\/1","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1126\/science.1155200","volume":"320","author":"Teschner","year":"2008","journal-title":"Science"},{"key":"C2CY20384G\/cit80\/1","doi-asserted-by":"crossref","first-page":"146102","DOI":"10.1103\/PhysRevLett.96.146102","volume":"96","author":"Schmid","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit81\/1","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1038\/nature02278","volume":"427","author":"Helveg","year":"2004","journal-title":"Nature"},{"key":"C2CY20384G\/cit82\/1","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1016\/j.jcat.2010.04.018","volume":"273","author":"Garcia-Mota","year":"2010","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit83\/1","doi-asserted-by":"crossref","first-page":"3650","DOI":"10.1103\/PhysRevLett.84.3650","volume":"84","author":"Wang","year":"2000","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit84\/1","doi-asserted-by":"crossref","first-page":"205434","DOI":"10.1103\/PhysRevB.84.205434","volume":"84","author":"Martinez","year":"2011","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit85\/1","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1016\/j.jcat.2008.01.020","volume":"255","author":"Lopez","year":"2008","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit86\/1","author":"Novell-Leruth","unstructured":"G.Novell-Leruth ,  G.Carchini  and\n                 N.Lopez"},{"key":"C2CY20384G\/cit87\/1","doi-asserted-by":"crossref","first-page":"4333","DOI":"10.1103\/PhysRevLett.80.4333","volume":"80","author":"Mortensen","year":"1998","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit88\/1","doi-asserted-by":"crossref","first-page":"1552","DOI":"10.1016\/j.susc.2010.05.024","volume":"604","author":"Gomez-Diaz","year":"2010","journal-title":"Surf. Sci."},{"key":"C2CY20384G\/cit89\/1","doi-asserted-by":"crossref","first-page":"663","DOI":"10.1007\/s00214-010-0800-0","volume":"128","author":"Garcia-Mota","year":"2011","journal-title":"Theor. Chem. Acc."},{"key":"C2CY20384G\/cit90\/1","doi-asserted-by":"crossref","first-page":"9978","DOI":"10.1063\/1.1323224","volume":"113","author":"Henkelman","year":"2000","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit91\/1","doi-asserted-by":"crossref","first-page":"4651","DOI":"10.1063\/1.1495401","volume":"117","author":"Maragakis","year":"2002","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit92\/1","doi-asserted-by":"crossref","first-page":"7010","DOI":"10.1063\/1.480097","volume":"111","author":"Henkelman","year":"1999","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit93\/1","doi-asserted-by":"crossref","first-page":"4835","DOI":"10.1002\/anie.200801479","volume":"47","author":"Falsig","year":"2008","journal-title":"Angew. Chem., Int. Ed."},{"key":"C2CY20384G\/cit94\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.jcat.2006.05.009","volume":"242","author":"Mei","year":"2006","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit95\/1","doi-asserted-by":"crossref","first-page":"8278","DOI":"10.1021\/jp8100877","volume":"113","author":"Andersin","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"C2CY20384G\/cit96\/1","doi-asserted-by":"crossref","first-page":"075417","DOI":"10.1103\/PhysRevB.81.075417","volume":"81","author":"Nykanen","year":"2010","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit97\/1","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1002\/ange.19350483702","volume":"48","author":"Andrussow","year":"1935","journal-title":"Angew. Chem."},{"key":"C2CY20384G\/cit98\/1","doi-asserted-by":"crossref","first-page":"5667","DOI":"10.1021\/jp1093349","volume":"115","author":"Gomez-Diaz","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"C2CY20384G\/cit99\/1","doi-asserted-by":"crossref","DOI":"10.1002\/3527602658","volume-title":"Concepts of modern\n              catalysis and kinetics","author":"Chorkendorff","year":"2003","unstructured":"I.Chorkendorff  and  J.\n              W.Niemantsverdriet ,  Concepts of modern\n              catalysis and kinetics ,  Wiley-VCH ,\n               Weinheim ,  2003"},{"key":"C2CY20384G\/cit100\/1","doi-asserted-by":"crossref","first-page":"016105","DOI":"10.1103\/PhysRevLett.99.016105","volume":"99","author":"Abild-Pedersen","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit101\/1","doi-asserted-by":"crossref","first-page":"244509","DOI":"10.1063\/1.3602323","volume":"134","author":"Vojvodic","year":"2011","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit102\/1","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1021\/cr60019a001","volume":"5","author":"Br\u00f8nsted","year":"1928","journal-title":"Chem. Rev."},{"key":"C2CY20384G\/cit103\/1","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1039\/tf9383400011","volume":"34","author":"Evans","year":"1938","journal-title":"Trans. Faraday Soc."},{"key":"C2CY20384G\/cit104\/1","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1016\/j.jcat.2004.02.034","volume":"224","author":"Bligaard","year":"2004","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit105\/1","doi-asserted-by":"crossref","first-page":"275","DOI":"10.1006\/jcat.2002.3615","volume":"209","author":"N\u00f8rskov","year":"2002","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit106\/1","volume-title":"Atkins' Physical Chemistry","author":"Atkins","year":"2006","unstructured":"P. W.Atkins  and  J.de Paula ,\n               Atkins' Physical Chemistry ,  Oxford University Press ,\n               London , 8th edn,  2006"},{"key":"C2CY20384G\/cit107\/1","volume-title":"Chemical kinetics","author":"Laidler","year":"2004","unstructured":"K. J.Laidler ,  Chemical kinetics ,  Pearson Education ,\n               2004"},{"key":"C2CY20384G\/cit108\/1","doi-asserted-by":"crossref","first-page":"045433","DOI":"10.1103\/PhysRevB.73.045433","volume":"73","author":"Reuter","year":"2006","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit109\/1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1411","author":"Teschner","year":"2012","journal-title":"Nat. Chem."},{"key":"C2CY20384G\/cit110\/1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201200021","author":"Bridier","year":"2012","journal-title":"ChemCatChem"},{"key":"C2CY20384G\/cit112\/1","doi-asserted-by":"crossref","first-page":"19702","DOI":"10.1021\/jp202923w","volume":"115","author":"Liu","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"C2CY20384G\/cit113\/1","doi-asserted-by":"crossref","first-page":"4621","DOI":"10.1021\/jp3017216","volume":"116","author":"Salciccioli","year":"2012","journal-title":"J. Phys. Chem. A"},{"key":"C2CY20384G\/cit114\/1","doi-asserted-by":"crossref","first-page":"2055","DOI":"10.1002\/anie.200603803","volume":"46","author":"Torres","year":"2007","journal-title":"Angew. Chem., Int. Ed."},{"key":"C2CY20384G\/cit115\/1","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1002\/wcms.1092","volume":"2","author":"Sameera","year":"2012","journal-title":"Comput. Mol. Sci."},{"key":"C2CY20384G\/cit116\/1","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"C2CY20384G\/cit117\/1","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1146\/annurev.pc.31.100180.000333","volume":"31","author":"McCammon","year":"1980","journal-title":"Annu. Rev. Phys. Chem."},{"key":"C2CY20384G\/cit118\/1","doi-asserted-by":"crossref","first-page":"4785","DOI":"10.1073\/pnas.81.15.4785","volume":"81","author":"Warshel","year":"1984","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"C2CY20384G\/cit119\/1","doi-asserted-by":"crossref","first-page":"3830","DOI":"10.1021\/ja00273a048","volume":"108","author":"Wong","year":"1986","journal-title":"J. Am. Chem. Soc."},{"key":"C2CY20384G\/cit120\/1","doi-asserted-by":"crossref","first-page":"3050","DOI":"10.1063\/1.449208","volume":"83","author":"Jorgensen","year":"1985","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit121\/1","doi-asserted-by":"crossref","first-page":"6083","DOI":"10.1021\/j100308a003","volume":"91","author":"Jorgensen","year":"1987","journal-title":"J. Phys. Chem."},{"key":"C2CY20384G\/cit122\/1","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1146\/annurev.bb.18.060189.002243","volume":"18","author":"Beveridge","year":"1989","journal-title":"Annu. Rev. Biophys. Biophys. Chem."},{"key":"C2CY20384G\/cit123\/1","doi-asserted-by":"crossref","first-page":"574","DOI":"10.1126\/science.3810157","volume":"235","author":"Bash","year":"1987","journal-title":"Science"},{"key":"C2CY20384G\/cit124\/1","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/0022-2836(76)90311-9","volume":"103","author":"Warshel","year":"1976","journal-title":"J. Mol. Biol."},{"key":"C2CY20384G\/cit125\/1","doi-asserted-by":"crossref","first-page":"4169","DOI":"10.1103\/PhysRevB.2.4169","volume":"2","author":"Bobetic","year":"1970","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C2CY20384G\/cit126\/1","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1080\/00268977100101821","volume":"21","author":"Barker","year":"1971","journal-title":"Mol. Phys."},{"key":"C2CY20384G\/cit127\/1","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1080\/00268977100103181","volume":"22","author":"Maitland","year":"1971","journal-title":"Mol. Phys."},{"key":"C2CY20384G\/cit128\/1","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1007\/BF01169173","volume":"10","author":"Tapia","year":"1992","journal-title":"J. Math. Chem."},{"key":"C2CY20384G\/cit129\/1","doi-asserted-by":"crossref","first-page":"1486","DOI":"10.1021\/ja01299a050","volume":"58","author":"Onsager","year":"1936","journal-title":"J. Am. Chem. Soc."},{"key":"C2CY20384G\/cit130\/1","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1063\/1.1749489","volume":"2","author":"Kirkwood","year":"1934","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit131\/1","doi-asserted-by":"crossref","first-page":"6246","DOI":"10.1063\/1.477265","volume":"109","author":"Cossi","year":"1998","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit132\/1","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","volume":"2","author":"Klamt","year":"1993","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"C2CY20384G\/cit133\/1","doi-asserted-by":"crossref","first-page":"3032","DOI":"10.1063\/1.474659","volume":"107","author":"Cances","year":"1997","journal-title":"J. Chem. Phys."},{"key":"C2CY20384G\/cit134\/1","doi-asserted-by":"crossref","first-page":"10506","DOI":"10.1021\/jp971959k","volume":"101","author":"Mennucci","year":"1997","journal-title":"J. Phys. Chem. B"},{"key":"C2CY20384G\/cit135\/1","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1023\/A:1019133611148","volume":"23","author":"Cances","year":"1998","journal-title":"J. Math. Chem."},{"key":"C2CY20384G\/cit136\/1","doi-asserted-by":"crossref","first-page":"7240","DOI":"10.1039\/c2cp40339k","volume":"14","author":"Bellarosa","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C2CY20384G\/cit137\/1","author":"Bellarosa","year":"2012","journal-title":"Chem.\u2013Eur. J."},{"key":"C2CY20384G\/cit138\/1","doi-asserted-by":"crossref","first-page":"6613","DOI":"10.1021\/ja110357k","volume":"133","author":"Zhang","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"C2CY20384G\/cit139\/1","doi-asserted-by":"crossref","first-page":"17886","DOI":"10.1021\/jp047349j","volume":"108","author":"N\u00f8rskov","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"C2CY20384G\/cit140\/1","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1038\/nmat1695","volume":"5","author":"Gong","year":"2006","journal-title":"Nat. Mater."},{"key":"C2CY20384G\/cit141\/1","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1038\/nmat2403","volume":"8","author":"Carrasco","year":"2009","journal-title":"Nat. Mater."},{"key":"C2CY20384G\/cit142\/1","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1016\/j.jcat.2012.03.006","volume":"290","author":"Andersin","year":"2012","journal-title":"J. Catal."},{"key":"C2CY20384G\/cit143\/1","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1126\/science.1195055","volume":"330","author":"Zope","year":"2010","journal-title":"Science"},{"key":"C2CY20384G\/cit144\/1","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1126\/science.1065483","volume":"295","author":"Feibelman","year":"2002","journal-title":"Science"},{"key":"C2CY20384G\/cit145\/1","doi-asserted-by":"crossref","first-page":"026101","DOI":"10.1103\/PhysRevLett.106.026101","volume":"106","author":"Carrasco","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"C2CY20384G\/cit146\/1","doi-asserted-by":"crossref","first-page":"695","DOI":"10.1002\/jcc.22900","volume":"33","author":"Tonigold","year":"2012","journal-title":"J. Comput. Chem."},{"key":"C2CY20384G\/cit147\/1","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1002\/anie.201107947","volume":"51","author":"Hummelshoj","year":"2012","journal-title":"Angew. Chem., Int. Ed."},{"key":"C2CY20384G\/cit149\/1","first-page":"1","author":"Landis","year":"2012","journal-title":"Comput. Sci. Eng."},{"key":"C2CY20384G\/cit150\/1","doi-asserted-by":"crossref","first-page":"165","DOI":"10.2533\/chimia.2007.165","volume":"61","author":"Elsener","year":"2007","journal-title":"Chimia"},{"key":"C2CY20384G\/cit151\/1","author":"Iglesias","unstructured":"J. J.Iglesias ,  C.Bo ,\n                 F.Maseras  and\n                 N.Lopez ,\n               www.scipio.iciq.es"},{"key":"C2CY20384G\/cit155\/1","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1038\/nchem.589","volume":"2","author":"Lopez-Acevedo","year":"2010","journal-title":"Nat. Chem."},{"key":"C2CY20384G\/cit156\/1","doi-asserted-by":"crossref","first-page":"551","DOI":"10.1038\/nchem.1066","volume":"3","author":"Lopez-Sanchez","year":"2011","journal-title":"Nat. Chem."},{"key":"C2CY20384G\/cit157\/1","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1038\/nchem.1310","volume":"4","author":"P\u00e9rez-Ram\u00edrez","year":"2012","journal-title":"Nat. Chem."},{"key":"C2CY20384G\/cit158\/1","doi-asserted-by":"crossref","first-page":"500","DOI":"10.1038\/442500a","volume":"442","author":"Ball","year":"2006","journal-title":"Nature"},{"key":"C2CY20384G\/cit159\/1","doi-asserted-by":"crossref","first-page":"1098","DOI":"10.1038\/4371098a","volume":"437","author":"Haruta","year":"2005","journal-title":"Nature"},{"key":"C2CY20384G\/cit160\/1","doi-asserted-by":"crossref","first-page":"18145","DOI":"10.1021\/ja2085405","volume":"133","author":"Esfandiari","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"C2CY20384G\/cit161\/1","doi-asserted-by":"crossref","first-page":"434","DOI":"10.1038\/nmat3008","volume":"10","author":"Hou","year":"2011","journal-title":"Nat. Mater."},{"key":"C2CY20384G\/cit162\/1","doi-asserted-by":"crossref","first-page":"1624","DOI":"10.1002\/cphc.200800246","volume":"9","author":"Garcia-Mota","year":"2008","journal-title":"ChemPhysChem"},{"key":"C2CY20384G\/cit163\/1","doi-asserted-by":"crossref","first-page":"6044","DOI":"10.1021\/ic200053f","volume":"50","author":"Serrano","year":"2011","journal-title":"Inorg. Chem."},{"key":"C2CY20384G\/cit164\/1","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1038\/41039","volume":"388","author":"Neumann","year":"1997","journal-title":"Nature"},{"key":"C2CY20384G\/cit165\/1","doi-asserted-by":"crossref","first-page":"12217","DOI":"10.1039\/c0cp00176g","volume":"12","author":"Lopez","year":"2010","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["Catalysis Science &amp; Technology"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2012\/CY\/C2CY20384G","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T09:02:36Z","timestamp":1772528556000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=C2CY20384G"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012]]},"references-count":160,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2012,11,6]]}},"URL":"https:\/\/doi.org\/10.1039\/c2cy20384g","relation":{},"ISSN":["2044-4753","2044-4761"],"issn-type":[{"value":"2044-4753","type":"print"},{"value":"2044-4761","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012]]}}}