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dc.contributor.authorChen, Bingxu
dc.contributor.authorWang, Di
dc.contributor.authorDuan, Xuezhi
dc.contributor.authorLiu, Wei
dc.contributor.authorLi, Yefei
dc.contributor.authorQian, Gang
dc.contributor.authorYuan, Weikang
dc.contributor.authorHolmen, Anders
dc.contributor.authorZhou, Xinggui
dc.contributor.authorChen, De
dc.date.accessioned2019-04-25T10:26:54Z
dc.date.available2019-04-25T10:26:54Z
dc.date.created2018-10-25T14:18:42Z
dc.date.issued2018
dc.identifier.citationACS Catalysis. 2018, 8 (4), 2709-2714.nb_NO
dc.identifier.issn2155-5435
dc.identifier.urihttp://hdl.handle.net/11250/2595455
dc.description.abstractWe performed DFT calculations to understand CO activation over a χ-Fe5C2 Fischer–Tropsch catalyst. The χ-Fe5C2 catalyst exhibits unique CO activation behaviors, and the BEP relation is nearly valid for this system. The physical basis of this relation mainly originates from the site-dependent charge of the involved surface Fe atoms for the CO activation. This descriptor is also applicable to describe the CO activation on the χ-Fe5C2 catalyst with more complex surface properties involving K promoter, nonstoichiometric termination, and/or carbon vacancy. The insights revealed here might guide the rational catalyst design via surface electronic modification.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.titleCharge-Tuned CO Activation over a χ‑Fe5C2 Fischer−Tropsch Catalystnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber2709-2714nb_NO
dc.source.volume8nb_NO
dc.source.journalACS Catalysisnb_NO
dc.source.issue4nb_NO
dc.identifier.doi10.1021/acscatal.7b04370
dc.identifier.cristin1623542
dc.description.localcode© American Chemical Society 2018. This is the authors accepted and refereed manuscript to the article.nb_NO
cristin.unitcode194,66,30,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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