{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T22:56:05Z","timestamp":1774911365804,"version":"3.50.1"},"reference-count":77,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2017,2,5]],"date-time":"2017-02-05T00:00:00Z","timestamp":1486252800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Catalysts"],"abstract":"<jats:p>The increasing miniaturization of devices creates the need for adequate power sources and direct methanol fuel cells (DMFC) are a strong option in the various possibilities under current development. DMFC catalysts are mostly based on platinum, for its outperformance in three key areas (activity, selectivity and stability) within methanol oxidation framework. However, platinum poisoning with products of methanol oxidation led to the use of alloys. Ruthenium\u2013platinum alloys are preferred catalysts active phases for methanol oxidation from an industrial point of view and, indeed, ruthenium itself is a viable catalyst for this reaction. In addition, the route of methanol decomposition is crucial in the goal of producing H2 from water reaction with methanol. However, the reaction pathway remains elusive and new approaches, namely in computational methods, have been ensued to determine it. This article reviews the various recent theoretical approaches for determining the pathway of methanol decomposition, and systematizes their validation with experimental data, within methodological context.<\/jats:p>","DOI":"10.3390\/catal7020047","type":"journal-article","created":{"date-parts":[[2017,2,6]],"date-time":"2017-02-06T11:29:27Z","timestamp":1486380567000},"page":"47","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":67,"title":["Ruthenium\u2013Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs"],"prefix":"10.3390","volume":"7","author":[{"given":"Ana","family":"Moura","sequence":"first","affiliation":[{"name":"LAQV-REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, 4169-007 Porto, Portugal"},{"name":"Department of Physical Chemistry, University of Vigo, Lagoas (Marcosende) s\/n, 36310 Vigo, Pontevedra, Spain"}]},{"given":"Jos\u00e9","family":"Faj\u00edn","sequence":"additional","affiliation":[{"name":"LAQV-REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, 4169-007 Porto, Portugal"}]},{"given":"Marcos","family":"Mandado","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, University of Vigo, Lagoas (Marcosende) s\/n, 36310 Vigo, Pontevedra, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"Maria","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"LAQV-REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, 4169-007 Porto, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2017,2,5]]},"reference":[{"key":"ref_1","unstructured":"Research and Markets\u2014Market Research Reports\u2014Micro Fuel Cell Market Opportunities, Strategies, and Forecasts, 2013\u20132019. Available online: http:\/\/www.researchmoz.us\/stationary-fuel-cells-market-sharesstrategies-and-forecasts-worldwide-2013-to-2019-report.html."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1016\/S0920-5861(97)00054-0","article-title":"Mechanism and electrocatalysis in the direct methanol fuel cell","volume":"38","author":"Hamnett","year":"1997","journal-title":"Catal. Today"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1016\/S0254-0584(02)00389-9","article-title":"Formation of carbon-supported Pt\u2013M alloys for low temperature fuel cells: A review","volume":"78","author":"Antolini","year":"2003","journal-title":"Mater. Chem. Phys."},{"key":"ref_4","first-page":"1","article-title":"A review on direct methanol fuel cells\u2014In the perspective of energy and sustainability","volume":"2","author":"Joghee","year":"2015","journal-title":"MRS Energy Sustain. Rev. J."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1595\/147106713X671222","article-title":"The Role of platinum in proton exchange membrane fuel cells","volume":"57","author":"Holton","year":"2013","journal-title":"Platin. Met. Rev."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.jpowsour.2004.09.012","article-title":"Removal of carbon monoxide from hydrogen-rich fuels by selective low temperature oxidation over base metal added platinum catalysts","volume":"142","author":"Suh","year":"2005","journal-title":"J. Power Sources"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"16969","DOI":"10.1021\/jp3017419","article-title":"Core dominated surface activity of core\u2013shell nanocatalysts on methanol electrooxidation","volume":"116","author":"Chen","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1967","DOI":"10.1021\/la980184j","article-title":"Surface structure effects in platinum\/ruthenium methanol oxidation electrocatalysis","volume":"14","author":"Chrzanowski","year":"1998","journal-title":"Langmuir"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"7957","DOI":"10.1016\/j.ijhydene.2010.05.111","article-title":"Nanocatalyst for direct methanol fuel cell (DMFC)","volume":"35","author":"Basri","year":"2010","journal-title":"Int. J. Hydrog. Energy"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"1905","DOI":"10.1016\/j.electacta.2005.07.006","article-title":"Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts","volume":"51","author":"Shi","year":"2006","journal-title":"Electrochim. Acta"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/0166-1280(94)03814-2","article-title":"Coulomb-hole-Hartree-Fock functional for molecular systems","volume":"330","author":"Clementi","year":"1995","journal-title":"J. Mol. Struct."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1146\/annurev.physchem.53.100301.131630","article-title":"Electronic structure and catalysis on metal surfaces","volume":"53","author":"Greeley","year":"2002","journal-title":"Annu. Rev. Phys. Chem."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1103\/PhysRev.136.B864","article-title":"Inhomogeneous electron gas","volume":"136","author":"Hohenberg","year":"1964","journal-title":"Phys. Rev."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-consistent equations including exchange and correlation effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.theochem.2004.03.047","article-title":"Is the Hohenberg-Kohn-Sham version of DFT a semiempirical theory?","volume":"709","author":"Ludena","year":"2004","journal-title":"J. Mol. Struct."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1080\/01614949508006451","article-title":"Concepts in theoretical heterogeneous catalytic reactivity","volume":"37","author":"Neurock","year":"1995","journal-title":"Catal. Rev. Sci. Eng."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"5048","DOI":"10.1103\/PhysRevB.23.5048","article-title":"Self-interaction correction to density-functional approximations for many-electron systems","volume":"23","author":"Perdew","year":"1981","journal-title":"Phys. Rev. B"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","article-title":"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"6671","DOI":"10.1103\/PhysRevB.46.6671","article-title":"Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation","volume":"46","author":"Perdew","year":"1992","journal-title":"Phys. Rev. B"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","article-title":"Density-functional exchange-energy approximation with correct asymptotic behavior","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"1809","DOI":"10.1103\/PhysRevB.28.1809","article-title":"Beyond the local-density approximation in calculations of ground-state electronic properties","volume":"28","author":"Langreth","year":"1983","journal-title":"Phys. Rev. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1021\/cr200107z","article-title":"Challenges for density functional theory","volume":"112","author":"Cohen","year":"2012","journal-title":"Chem. Rev."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1016\/j.ijthermalsci.2011.09.015","article-title":"Recent advances in passive and semi-passive direct methanol fuel cells","volume":"62","author":"Faghri","year":"2012","journal-title":"Int. J. Therm. Sci."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/j.jpowsour.2012.10.061","article-title":"Review and advances of direct methanol fuel cells (DMFCs) part I: Design, fabrication, and testing with high concentration methanol solutions","volume":"226","author":"Li","year":"2013","journal-title":"J. Power Sources"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1016\/j.jpowsour.2012.12.009","article-title":"Review and advances of direct methanol fuel cells: Part II: Modeling and numerical simulation","volume":"230","author":"Li","year":"2013","journal-title":"J. Power Sources"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1016\/j.jpowsour.2003.09.032","article-title":"International activities in DMFC R&D: Status of technologies and potential applications","volume":"127","author":"Dillon","year":"2004","journal-title":"J. Power Sources"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1016\/S0022-0728(98)00197-1","article-title":"Methanol oxidation and direct methanol fuel cells: A selective review","volume":"461","author":"Wasmus","year":"1999","journal-title":"J. Electroanal. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"6292","DOI":"10.1021\/jp022505c","article-title":"Preparation and characterization of multiwalled carbon nanotube supported platinum for cathode catalysts of direct methanol fuel cells","volume":"107","author":"Li","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.jpowsour.2006.01.030","article-title":"A review of anode catalysis in the direct methanol fuel cell","volume":"155","author":"Liu","year":"2006","journal-title":"J. Power Sources"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1149\/1.1836375","article-title":"High performance direct methanol polymer electrolyte fuel cells","volume":"143","author":"Ren","year":"1996","journal-title":"J. Electrochem. Soc."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"2277","DOI":"10.1016\/j.electacta.2006.03.110","article-title":"PtRu colloidal catalysts: Characterization and determination of kinetics for methanol oxidation","volume":"52","author":"Vidakovic","year":"2007","journal-title":"Electrochim. Acta"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"8189","DOI":"10.1021\/jp3122177","article-title":"Mechanistic study of methanol decomposition and oxidation on Pt(111)","volume":"117","author":"Miller","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"4879","DOI":"10.1063\/1.1594718","article-title":"Reaction intermediates in the oxidation of methanol on a Pt(111)-(2 \u00d7 2)O surface","volume":"119","author":"Liu","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/0039-6028(86)90788-0","article-title":"Static SIMS\/TPD study of the kinetics of methoxy formation and decomposition on O\/Pt(111)","volume":"167","author":"Akhter","year":"1986","journal-title":"Surf. Sci."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1016\/0039-6028(91)90358-Y","article-title":"Methanol adsorption and decomposition on (2 \u00d7 1)Pt(110): Enhanced stability of the methoxy intermediate on a stepped surface","volume":"243","author":"Wang","year":"1991","journal-title":"Surf. Sci."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"8509","DOI":"10.1021\/j100200a056","article-title":"A comparison of electrochemical and gas-phase decomposition of methanol on platinum surfaces","volume":"96","author":"Franaszczuk","year":"1992","journal-title":"J. Phys. Chem."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"384","DOI":"10.1016\/S0039-6028(98)00298-2","article-title":"Parallel pathways in methanol decomposition on Pt(111)","volume":"409","author":"Diekhoner","year":"1998","journal-title":"Surf. Sci."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"114707","DOI":"10.1063\/1.2768520","article-title":"Experimental and theoretical study of reactivity trends for methanol on Co\/Pt(111) and Ni\/Pt(111) bimetallic surfaces","volume":"127","author":"Skoplyak","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1016\/S0039-6028(87)80064-X","article-title":"Decarbonylation and decomposition pathways of alcohols on Pd(111)","volume":"187","author":"Davis","year":"1987","journal-title":"Surf. Sci."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1016\/S0022-0728(00)00271-0","article-title":"Electrocatalysis in direct methanol fuel cells: in-situ probing of PtRu anode catalyst surfaces","volume":"491","author":"Dinh","year":"2000","journal-title":"J. Electroanal. Chem."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1016\/j.ijhydene.2006.12.014","article-title":"Methanol crossover through PtRu\/nafion composite membrane for a direct methanol fuel cell","volume":"32","author":"Jung","year":"2007","journal-title":"Int. J. Hydrog. Energy"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/j.jpowsour.2008.03.042","article-title":"Investigation of the performance decay of anodic PtRu catalyst with working time of direct methanol fuel cells","volume":"181","author":"Wang","year":"2008","journal-title":"J. Power Sources"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"910","DOI":"10.1016\/j.ijhydene.2012.10.079","article-title":"Characterization and performance evaluation of PtRu electrocatalysts supported on different carbon materials for direct methanol fuel cells","volume":"38","author":"Salgado","year":"2013","journal-title":"Int. J. Hydrog. Energy"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"11186","DOI":"10.1021\/jp011780g","article-title":"The decomposition pathways of methanol on clean Ru(0001), studied by reflection\u2013absorption infrared spectroscopy (RAIRS)","volume":"105","author":"Barros","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"2655","DOI":"10.1021\/jp9094722","article-title":"Reactions of methanol on Ru(0001)","volume":"114","author":"Gazdzicki","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1016\/j.jpowsour.2009.01.077","article-title":"Ultrasonic synthesis and evaluation of non-platinum catalysts for alkaline direct methanol fuel cells","volume":"190","author":"Bunazawa","year":"2009","journal-title":"J. Power Sources"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"5117","DOI":"10.1021\/cr400523y","article-title":"Graphene-supported nanoelectrocatalysts for fuel cells: Synthesis, properties, and applications","volume":"114","author":"Liu","year":"2014","journal-title":"Chem. Rev."},{"key":"ref_48","first-page":"13","article-title":"The effect of carbon nanofiber properties as support for PtRu nanoparticles on the electrooxidation of alcohols","volume":"132","author":"Suelves","year":"2013","journal-title":"Appl. Catal. B"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"5414","DOI":"10.1016\/j.ijhydene.2013.12.005","article-title":"Oxidized carbon nanofibers supporting PtRu nanoparticles for direct methanol fuel cells","volume":"39","author":"Moliner","year":"2014","journal-title":"Int. J. Hydrog. Energy"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"3964","DOI":"10.1016\/j.ijhydene.2013.06.085","article-title":"Macroporous carbon as support for PtRu catalysts","volume":"39","author":"Barbero","year":"2014","journal-title":"Int. J. Hydrog. Energy"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"4226","DOI":"10.1016\/j.jpowsour.2010.10.049","article-title":"Pt and PtRu electrocatalysts supported on carbon xerogels for direct methanol fuel cells","volume":"196","author":"Alegre","year":"2011","journal-title":"J. Power Sources"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"7200","DOI":"10.1016\/j.ijhydene.2011.12.029","article-title":"Pt\u2013Ru catalysts supported on carbon xerogels for PEM fuel cells","volume":"37","author":"Mahata","year":"2012","journal-title":"Int. J. Hydrog. Energy"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"793","DOI":"10.3390\/membranes5040793","article-title":"Selectivity of direct methanol fuel cell membranes","volume":"5","author":"Sebastian","year":"2015","journal-title":"Membranes"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"676","DOI":"10.1016\/j.apcatb.2014.10.077","article-title":"Electrochemical oxidation of CO and methanol on Pt\u2013Ru catalysts supported on carbon nanofibers: The influence of synthesis method","volume":"165","author":"Calvillo","year":"2015","journal-title":"Appl. Catal. B"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/j.matchemphys.2016.05.052","article-title":"Modified polyol method for a highly alloyed PtRu\/C electrocatalyst: Effect of hot injection of metal precursor and NaOH","volume":"183","author":"Ko","year":"2016","journal-title":"Mater. Chem. Phys."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/0039-6028(90)90393-M","article-title":"Interaction of methanol with a polycrystalline platinum surface studied by infrared reflection absorption spectroscopy","volume":"227","author":"Peremans","year":"1990","journal-title":"Surf. Sci."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"7575","DOI":"10.1016\/j.electacta.2010.01.029","article-title":"The effect of diluting ruthenium by iron in RuxSey catalyst for oxygen reduction","volume":"55","author":"Lewera","year":"2010","journal-title":"Electrochim. Acta"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1016\/j.jelechem.2011.07.015","article-title":"Se-modified Ru nanoparticles as ORR catalysts\u2014Part 1: Synthesis and analysis by RRDE and in PEFCs","volume":"662","author":"Johnston","year":"2011","journal-title":"J. Electroanal. Chem."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"10928","DOI":"10.1021\/ja9844074","article-title":"Oxidation of methanol on 2nd and 3rd row Group VIII transition metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to direct methanol fuel cells","volume":"121","author":"Kua","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref_60","unstructured":"(Jaguar, 1997). Jaguar, version 3.0."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"11875","DOI":"10.1021\/ja00105a030","article-title":"Accurate first principles calculation of molecular charge distributions and solvation energies from ab initio quantum mechanics and continuum dielectric theory","volume":"116","author":"Tannor","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"66","DOI":"10.1016\/S0039-6028(00)00600-2","article-title":"Oxidation of methanol on platinum, ruthenium and mixed Pt\u2013M metals (M = Ru, Sn): A theoretical study","volume":"463","author":"Ishikawa","year":"2000","journal-title":"Surf. Sci."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/0301-0104(73)80059-X","article-title":"Self-consistent molecular Hartree\u2014Fock\u2014Slater calculations I. The computational procedure","volume":"2","author":"Baerends","year":"1973","journal-title":"Chem. Phys."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1016\/0021-9991(92)90277-6","article-title":"Numerical integration for polyatomic systems","volume":"99","author":"Baerends","year":"1992","journal-title":"J. Comp. Phys."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"3050","DOI":"10.1021\/j100345a036","article-title":"Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach","volume":"93","author":"Ziegler","year":"1989","journal-title":"J. Phys. Chem."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1021\/la00025a039","article-title":"Low-temperature adsorption of formaldehyde on a platinum(111) surface: A theoretical study","volume":"9","author":"Delbecq","year":"1993","journal-title":"Langmuir"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"398","DOI":"10.1016\/S0021-9517(02)93744-9","article-title":"A density functional study of adsorption structures of unsaturated aldehydes on Pt(111): A key factor for hydrogenation selectivity","volume":"211","author":"Delbecq","year":"2002","journal-title":"J. Catal."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","article-title":"Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"2559","DOI":"10.1021\/jp0132984","article-title":"A periodic density functional theory study of dehydrogenation of methanol over Pt(111)","volume":"106","author":"Desai","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"3910","DOI":"10.1021\/ja037700z","article-title":"Competitive paths for methanol decomposition on Pt(111)","volume":"126","author":"Greeley","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"7413","DOI":"10.1103\/PhysRevB.59.7413","article-title":"Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals","volume":"59","author":"Hammer","year":"1999","journal-title":"Phys. Rev. B"},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"27382","DOI":"10.1021\/acs.jpcc.5b06671","article-title":"Competitive paths for methanol decomposition on ruthenium: A DFT study","volume":"119","author":"Moura","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"15274","DOI":"10.1021\/jp503177h","article-title":"Density functional theory study of methanol steam reforming on Co(0001) and Co(111) Surfaces","volume":"118","author":"Luo","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"1936","DOI":"10.1063\/1.453166","article-title":"The decomposition of methanol on Ru(001) studied using laser induced thermal desorption","volume":"87","author":"Deckert","year":"1987","journal-title":"J. Chem. Phys."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1016\/0039-6028(81)90321-6","article-title":"Methanol decomposition on platinum(111)","volume":"102","author":"Sexton","year":"1981","journal-title":"Surf. Sci."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/S0920-5861(96)00195-2","article-title":"Steam reforming and dehydrogenation of methanol: Difference in the catalytic functions of copper and group VIII metals","volume":"36","author":"Takezawa","year":"1997","journal-title":"Catal. Today"}],"container-title":["Catalysts"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2073-4344\/7\/2\/47\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T18:27:29Z","timestamp":1760207249000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2073-4344\/7\/2\/47"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,2,5]]},"references-count":77,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2017,2]]}},"alternative-id":["catal7020047"],"URL":"https:\/\/doi.org\/10.3390\/catal7020047","relation":{},"ISSN":["2073-4344"],"issn-type":[{"value":"2073-4344","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,2,5]]}}}