{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T16:28:11Z","timestamp":1785774491286,"version":"3.56.0"},"reference-count":65,"publisher":"Royal Society of Chemistry (RSC)","issue":"40","license":[{"start":{"date-parts":[[2021,9,10]],"date-time":"2021-09-10T00:00:00Z","timestamp":1631232000000},"content-version":"am","delay-in-days":618,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"name":"Austrian Science Fund","award":["I 3065-N34"],"award-info":[{"award-number":["I 3065-N34"]}]},{"DOI":"10.13039\/501100001824","name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","doi-asserted-by":"crossref","award":["17-33779L"],"award-info":[{"award-number":["17-33779L"]}],"id":[{"id":"10.13039\/501100001824","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001824","name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","doi-asserted-by":"crossref","award":["18-25128S"],"award-info":[{"award-number":["18-25128S"]}],"id":[{"id":"10.13039\/501100001824","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100006704","name":"Ostravsk\u00e1 Univerzita v Ostrav\u011b","doi-asserted-by":"crossref","award":["IRP201826"],"award-info":[{"award-number":["IRP201826"]}],"id":[{"id":"10.13039\/501100006704","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100006704","name":"Ostravsk\u00e1 Univerzita v Ostrav\u011b","doi-asserted-by":"crossref","award":["SGS02\/PrF\/2019"],"award-info":[{"award-number":["SGS02\/PrF\/2019"]}],"id":[{"id":"10.13039\/501100006704","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100006704","name":"Ostravsk\u00e1 Univerzita v Ostrav\u011b","doi-asserted-by":"crossref","award":["SGS17\/PrF\/2020"],"award-info":[{"award-number":["SGS17\/PrF\/2020"]}],"id":[{"id":"10.13039\/501100006704","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<p>\n                    The adsorption properties of two iron sulfide minerals (mackinawite and pyrite) and zero-valent iron with respect to two small polar molecules (H\n                    <sub>2<\/sub>\n                    O and H\n                    <sub>2<\/sub>\n                    S) and trichloroethylene (TCE) were modeled.\n                  <\/p>","DOI":"10.1039\/d0cp02988b","type":"journal-article","created":{"date-parts":[[2020,9,10]],"date-time":"2020-09-10T09:09:05Z","timestamp":1599728945000},"page":"23258-23267","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":20,"title":["A theoretical study of adsorption on iron sulfides towards nanoparticle modeling"],"prefix":"10.1039","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3821-7814","authenticated-orcid":false,"given":"Miroslav","family":"Kolos","sequence":"first","affiliation":[{"name":"Department of Physics"},{"name":"Faculty of Science"},{"name":"University of Ostrava"},{"name":"701 03 Ostrava"},{"name":"Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0822-1580","authenticated-orcid":false,"given":"Daniel","family":"Tunega","sequence":"additional","affiliation":[{"name":"Institute for Soil Research"},{"name":"Department of Forest and Soil Sciences"},{"name":"University of Natural Resources and Life Sciences"},{"name":"A-1190 Vienna"},{"name":"Austria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2623-3991","authenticated-orcid":false,"given":"Franti\u0161ek","family":"Karlick\u00fd","sequence":"additional","affiliation":[{"name":"Department of Physics"},{"name":"Faculty of Science"},{"name":"University of Ostrava"},{"name":"701 03 Ostrava"},{"name":"Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2020]]},"reference":[{"key":"D0CP02988B-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"805","DOI":"10.1111\/j.1745-6584.1994.tb00922.x","volume":"32","author":"Parker","year":"1994","journal-title":"Groundwater"},{"key":"D0CP02988B-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1111\/j.1745-6584.1997.tb00067.x","volume":"35","author":"Allen-King","year":"1997","journal-title":"Groundwater"},{"key":"D0CP02988B-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1016\/j.cej.2015.11.046","volume":"287","author":"Stefaniuk","year":"2016","journal-title":"Chem. Eng. J."},{"key":"D0CP02988B-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1794","DOI":"10.1021\/es990884q","volume":"34","author":"Arnold","year":"2000","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7881","DOI":"10.1021\/es0711967","volume":"41","author":"Liu","year":"2007","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1286","DOI":"10.1016\/S1001-0742(10)60543-8","volume":"23","author":"Wang","year":"2011","journal-title":"J. Environ. Sci."},{"key":"D0CP02988B-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"66","DOI":"10.1021\/es950053u","volume":"30","author":"Orth","year":"1996","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1089\/ees.2006.0071","volume":"24","author":"Henderson","year":"2007","journal-title":"Environ. Eng. Sci."},{"key":"D0CP02988B-(cit9)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2876","DOI":"10.1021\/ct200372y","volume":"7","author":"Karlick\u00fd","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D0CP02988B-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"064102","DOI":"10.1103\/PhysRevB.70.064102","volume":"70","author":"Jiang","year":"2004","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D0CP02988B-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3691","DOI":"10.1021\/jp808296c","volume":"113","author":"Glezakou","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"D0CP02988B-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2045","DOI":"10.1021\/es00061a012","volume":"28","author":"Matheson","year":"1994","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2015","DOI":"10.1021\/es0717663","volume":"42","author":"Zhang","year":"2008","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5443","DOI":"10.1021\/es9003203","volume":"43","author":"Lim","year":"2009","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit15)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1192","DOI":"10.1021\/es802523a","volume":"43","author":"Lim","year":"2009","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2286","DOI":"10.1021\/jp0777418","volume":"112","author":"Sarathy","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"D0CP02988B-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.watres.2018.02.017","volume":"135","author":"Dong","year":"2018","journal-title":"Water Res."},{"key":"D0CP02988B-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8627","DOI":"10.1021\/acs.est.8b01735","volume":"52","author":"He","year":"2018","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11078","DOI":"10.1021\/acs.est.8b02399","volume":"52","author":"Bhattacharjee","year":"2018","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"13344","DOI":"10.1021\/acs.est.9b04210","volume":"53","author":"Xu","year":"2019","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9558","DOI":"10.1021\/acs.est.6b02170","volume":"50","author":"Fan","year":"2016","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit22)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"144","DOI":"10.1016\/j.watres.2015.04.009","volume":"78","author":"Rajajayavel","year":"2015","journal-title":"Water Res."},{"key":"D0CP02988B-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"13533","DOI":"10.1021\/acs.est.7b02695","volume":"51","author":"Li","year":"2017","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"13070","DOI":"10.1021\/acs.est.7b04177","volume":"51","author":"Fan","year":"2017","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"35424","DOI":"10.1021\/acsami.0c08626","volume":"12","author":"Brumovsk\u00fd","year":"2020","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"D0CP02988B-(cit26)\/*[position()=1]","first-page":"1266","volume":"18","author":"Lan","year":"2016","journal-title":"Environ. Sci.: Processes Impacts"},{"key":"D0CP02988B-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3151","DOI":"10.1016\/j.jssc.2008.08.024","volume":"181","author":"Li","year":"2008","journal-title":"J. Solid State Chem."},{"key":"D0CP02988B-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1126\/science.137.3531.669-a","volume":"137","author":"Berner","year":"1962","journal-title":"Science"},{"key":"D0CP02988B-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1180\/minmag.1995.059.397.10","volume":"59","author":"Lennie","year":"1995","journal-title":"Mineral. Mag."},{"key":"D0CP02988B-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3884","DOI":"10.1021\/es010620f","volume":"35","author":"Butler","year":"2001","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"12992","DOI":"10.1021\/acs.est.6b03997","volume":"50","author":"Han","year":"2016","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.apcatb.2007.07.034","volume":"78","author":"Song","year":"2008","journal-title":"Appl. Catal., B"},{"key":"D0CP02988B-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1338","DOI":"10.1021\/es049195r","volume":"39","author":"Liu","year":"2005","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2021","DOI":"10.1021\/es9809455","volume":"33","author":"Butler","year":"1999","journal-title":"Environ. Sci. Technol."},{"key":"D0CP02988B-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"13817","DOI":"10.1021\/jp501846f","volume":"118","author":"Filip","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"D0CP02988B-(cit36)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"164320","DOI":"10.1063\/1.4827078","volume":"139","author":"Melander","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D0CP02988B-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8713","DOI":"10.1021\/jp2019928","volume":"115","author":"Ginovska-Pangovska","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"D0CP02988B-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"987","DOI":"10.1002\/qua.24627","volume":"114","author":"Karlick\u00fd","year":"2014","journal-title":"Int. J. Quantum Chem."},{"key":"D0CP02988B-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3670","DOI":"10.1021\/ct400425p","volume":"9","author":"Karlick\u00fd","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D0CP02988B-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"25470","DOI":"10.1021\/jp3097814","volume":"116","author":"Lazar","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"D0CP02988B-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"174704","DOI":"10.1063\/1.4947588","volume":"144","author":"Dzade","year":"2016","journal-title":"J. Chem. Phys."},{"key":"D0CP02988B-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"21441","DOI":"10.1021\/acs.jpcc.6b06122","volume":"120","author":"Dzade","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"D0CP02988B-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8917","DOI":"10.1063\/1.1566936","volume":"118","author":"Stirling","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D0CP02988B-(cit44)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11657","DOI":"10.1021\/jp5000478","volume":"118","author":"Chen","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"D0CP02988B-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2409","DOI":"10.1021\/jz300996c","volume":"3","author":"Sit","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"key":"D0CP02988B-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D0CP02988B-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D0CP02988B-(cit48)\/*[position()=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":"D0CP02988B-(cit49)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"085203","DOI":"10.1103\/PhysRevB.85.085203","volume":"85","author":"Hu","year":"2012","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D0CP02988B-(cit50)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10960","DOI":"10.1021\/jp8001959","volume":"112","author":"Devey","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"D0CP02988B-(cit51)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"064402","DOI":"10.1103\/PhysRevB.83.064402","volume":"83","author":"Kwon","year":"2011","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D0CP02988B-(cit52)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6264","DOI":"10.1063\/1.477267","volume":"109","author":"Hamprecht","year":"1998","journal-title":"J. Chem. Phys."},{"key":"D0CP02988B-(cit53)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"D0CP02988B-(cit54)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"064107","DOI":"10.1063\/1.1998907","volume":"123","author":"Balabanov","year":"2005","journal-title":"J. Chem. Phys."},{"key":"D0CP02988B-(cit55)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.ijms.2012.07.004","volume":"330\u2013332","author":"Karlick\u00fd","year":"2012","journal-title":"Int. J. Mass Spectrom."},{"key":"D0CP02988B-(cit56)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"437","DOI":"10.1016\/S0009-2614(99)00179-7","volume":"302","author":"Halkier","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"D0CP02988B-(cit58)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"30247","DOI":"10.1039\/C8CP05952G","volume":"20","author":"Nov\u00e1k","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D0CP02988B-(cit59)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"15444","DOI":"10.1039\/C4CP01138D","volume":"16","author":"Dzade","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D0CP02988B-(cit60)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1016\/S0039-6028(02)01849-6","volume":"513","author":"Hung","year":"2002","journal-title":"Surf. Sci."},{"key":"D0CP02988B-(cit61)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2223","DOI":"10.1007\/s11051-013-2223-z","volume":"16","author":"Zava\u0161nik","year":"2014","journal-title":"J. Nanopart. Res."},{"key":"D0CP02988B-(cit62)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5234","DOI":"10.1039\/B207188F","volume":"4","author":"H\u00fcbner","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D0CP02988B-(cit63)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7460","DOI":"10.1021\/jp011324s","volume":"105","author":"Mebel","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"D0CP02988B-(cit64)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"371","DOI":"10.1063\/1.468144","volume":"101","author":"Stanton","year":"1994","journal-title":"J. Chem. Phys."},{"key":"D0CP02988B-(cit65)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"460","DOI":"10.1021\/ct2006852","volume":"8","author":"Jiang","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"D0CP02988B-(cit66)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4934","DOI":"10.1063\/1.1595632","volume":"119","author":"Stirling","year":"2003","journal-title":"J. Chem. Phys."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2020\/CP\/D0CP02988B","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T03:57:56Z","timestamp":1782878276000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/22\/40\/23258-23267\/680083"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020]]},"references-count":65,"journal-issue":{"issue":"40","published-print":{"date-parts":[[2020,10,21]]}},"URL":"https:\/\/doi.org\/10.1039\/d0cp02988b","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020]]},"assertion":[{"value":"This document is Similarity Check deposited","name":"similarity_check","explanation":{"URL":"https:\/\/www.crossref.org\/services\/similarity-check\/"},"group":{"name":"similarity_check","label":"SIMILARITY CHECK"}},{"value":"Supplementary Information","URL":"https:\/\/doi.org\/10.1039\/D0CP02988B","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"Miroslav Kolos (ORCID)","URL":"http:\/\/orcid.org\/0000-0003-3821-7814","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Daniel Tunega (ORCID)","URL":"http:\/\/orcid.org\/0000-0003-0822-1580","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Franti\u0161ek Karlick\u00fd (ORCID)","URL":"http:\/\/orcid.org\/0000-0002-2623-3991","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Franti\u0161ek Karlick\u00fd (ResearcherID)","URL":"http:\/\/www.researcherid.com\/rid\/E-8067-2010","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Single-blind","order":2,"name":"peer_review_method","group":{"name":"peer_review_method","label":"PEER REVIEW METHOD"}},{"value":"Received 3 June 2020; Accepted 10 September 2020;  Accepted Manuscript published 10 September 2020;  Advance Article published 8 October 2020;  Version of Record published 21 October 2020","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}