The exper\u00adi\u00admen\u00adtal\u00adly mea\u00adsured reform\u00ading activ\u00adi\u00adty was cor\u00adre\u00adlat\u00aded with the d-band cen\u00adter of the bimetal\u00adlic sur\u00adfaces from DFT<\/acronym> mod\u00adel\u00ading and dis\u00adplayed a lin\u00adear trend for both eth\u00adyl\u00adene gly\u00adcol and ethanol. The reform\u00ading activ\u00adi\u00adty increased as the sur\u00adface d-band cen\u00adter moved clos\u00ader to the Fer\u00admi lev\u00adel, oppo\u00adsite to the trend pre\u00advi\u00adous\u00adly observed for hydro\u00adgena\u00adtion reac\u00adtions. The mod\u00adel\u00ading results indi\u00adcate that the bind\u00ading ener\u00adgy of ethanol should increase as the d-band cen\u00adter of the bimetal\u00adlic sur\u00adface moves clos\u00ader to the Fer\u00admi lev\u00adel, which can be achieved by choos\u00ading 3d met\u00adals from the left side of the peri\u00adod\u00adic table as the sur\u00adface mono\u00adlay\u00ader. The com\u00adbined DFT<\/acronym> mod\u00adel\u00ading and exper\u00adi\u00admen\u00adtal results enabled us to pre\u00addict bimetal\u00adlic for\u00admu\u00adla\u00adtions with enhanced reform\u00ading activ\u00adi\u00adty. Fur\u00adther\u00admore, the sta\u00adbil\u00adi\u00adty of the 3d-Pt(111) sur\u00adfaces in oxy\u00adgen-con\u00adtain\u00ading envi\u00adron\u00adment was also inves\u00adti\u00adgat\u00aded to under\u00adstand the pos\u00adsi\u00adble bimetal\u00adlic struc\u00adtures dur\u00ading reform\u00ading reac\u00adtions [3]. Over\u00adall, the cor\u00adre\u00adla\u00adtion of activ\u00adi\u00adty and sta\u00adbil\u00adi\u00adty with the d-band cen\u00adter allows us to pre\u00addict oth\u00ader poten\u00adtial bimetal\u00adlic cat\u00ada\u00adlysts based on the d-band cen\u00adter val\u00adues in pre\u00advi\u00adous cal\u00adcu\u00adla\u00adtions [4,5]. 2007 Spring Sym\u00adpo\u00adsium Orest Sko\u00adplyak, Mark A. Barteau, Carl A. Men\u00adning and Jing\u00adguang G. Chen Cen\u00adter for Cat\u00adalyt\u00adic Sci\u00adence and Tech\u00adnol\u00ado\u00adgy Depart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading Uni\u00adver\u00adsi\u00adty of Delaware, Newark, DE 19716 Abstract \u2014 The pro\u00adduc\u00adtion of hydro\u00adgen for use in fuel cells can be achieved by selec\u00adtive reform\u00ading of oxy\u00adgenates. The oxy\u00adgenates may be [\u2026]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0,"footnotes":""},"categories":[15],"tags":[52],"class_list":["post-668","post","type-post","status-publish","format-standard","hentry","category-abstracts","tag-symposium"],"_links":{"self":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/668","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/comments?post=668"}],"version-history":[{"count":8,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/668\/revisions"}],"predecessor-version":[{"id":2466,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/668\/revisions\/2466"}],"wp:attachment":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/media?parent=668"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/categories?post=668"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/tags?post=668"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\nOrest Sko\u00adplyak, Mark A. Barteau, Carl A. Men\u00adning and Jing\u00adguang G. Chen<\/strong>
\nCen\u00adter for Cat\u00adalyt\u00adic Sci\u00adence and Tech\u00adnol\u00ado\u00adgy
\nDepart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading
\nUni\u00adver\u00adsi\u00adty of Delaware, Newark, DE 19716<\/em>
\n
\nAbstract<\/strong> \u2014 The pro\u00adduc\u00adtion of hydro\u00adgen for use in fuel cells can be achieved by selec\u00adtive reform\u00ading of oxy\u00adgenates. The oxy\u00adgenates may be derived from renew\u00adable bio\u00admass and offer advan\u00adtages such as low tox\u00adi\u00adc\u00adi\u00adty, low reac\u00adtiv\u00adi\u00adty and com\u00adpat\u00adi\u00adbil\u00adi\u00adty with the cur\u00adrent infra\u00adstruc\u00adture for trans\u00adporta\u00adtion and stor\u00adage [1]. Plat\u00adinum has been iden\u00adti\u00adfied as one of the most promis\u00ading cat\u00ada\u00adlysts for the reform\u00ading of oxy\u00adgenates. In this study, the reac\u00adtions of oxy\u00adgenates, such as eth\u00adyl\u00adene gly\u00adcol and ethanol, were inves\u00adti\u00adgat\u00aded on 3d-Pt(111) bimetal\u00adlic sur\u00adfaces using tem\u00adper\u00ada\u00adture-pro\u00adgrammed des\u00adorp\u00adtion (TPD), high-res\u00ado\u00adlu\u00adtion elec\u00adtron ener\u00adgy loss spec\u00adtroscopy (HREELS), and Den\u00adsi\u00adty Func\u00adtion\u00adal The\u00ado\u00adry (DFT) mod\u00adel\u00ading [2].<\/p>\n
\n
\n[1] Shabak\u00ader, J. W.; Dav\u00adda, R. R.; Huber, G. W.; Cor\u00adtright, R. D.; Dumesic, J. A. J. Catal.<\/em> 2003, 215, 344.
\n[2] Sko\u00adplyak, O.; Barteau, M. A.; Chen, J. G. J. Phys. Chem. B<\/em> 2006, 110, 1686.
\n[3] Men\u00adning, C.A.; Chen, J. G. J. Phys. Chem. B<\/em> 2006, 110, 15471.
\n[4] Kitchin, J. R.; N\u00f8rskov, J. K.; Barteau, M. A.; Chen, J. G. J. Chem. Phys.<\/em> 2004, 120, 10240.
\n[5] Kitchin, J. R.; N\u00f8rskov, J. K.; Barteau, M. A.; Chen, J. G. Phys. Rev. Lett.<\/em> 2004, 93, 156801.<\/p>\n","protected":false},"excerpt":{"rendered":"