{"id":3511,"date":"2013-05-01T12:17:09","date_gmt":"2013-05-01T16:17:09","guid":{"rendered":"http:\/\/catalysisclubphilly.org\/?p=3511"},"modified":"2013-05-01T14:25:49","modified_gmt":"2013-05-01T18:25:49","slug":"first-principles-view-reactivity-trends-in-catalysis-and-electrocatalysis","status":"publish","type":"post","link":"https:\/\/catalysisclubphilly.org\/awe9a91v\/abstracts\/first-principles-view-reactivity-trends-in-catalysis-and-electrocatalysis\/","title":{"rendered":"A First Principles View of Reactivity Trends in Heterogeneous Catalysis and Electrocatalysis"},"content":{"rendered":"

2013 Spring Symposium<\/h3>\n

 
\nJef\u00adfrey Gree\u00adley<\/strong>
\nDepart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading
\nPur\u00addue Uni\u00adver\u00adsi\u00adty
\nWest Lafayette, IN 47907
\njgreeley@\u200bpurdue.\u200bedu<\/em>
\n 
\nAbstract<\/strong> \u2014 Het\u00adero\u00adge\u00adneous catal\u00ady\u00adsis and elec\u00adtro\u00adcatal\u00ady\u00adsis have, in recent years, con\u00adtributed sig\u00adnif\u00adi\u00adcant\u00adly to the devel\u00adop\u00adment of renew\u00adable and ener\u00adgy-effi\u00adcient tech\u00adnolo\u00adgies, rang\u00ading from the pro\u00adduc\u00adtion of biore\u00adnew\u00adable fuels to the effi\u00adcient gen\u00ader\u00ada\u00adtion of elec\u00adtric\u00adi\u00adty in fuel cells. Com\u00adpu\u00adta\u00adtion\u00adal tech\u00adniques, based pri\u00admar\u00adi\u00adly on Den\u00adsi\u00adty Func\u00adtion\u00adal The\u00ado\u00adry (DFT) cal\u00adcu\u00adla\u00adtions, have, at the same time, played an increas\u00ading\u00adly impor\u00adtant role in sci\u00aden\u00adtif\u00adic and engi\u00adneer\u00ading stud\u00adies of these cat\u00adalyt\u00adic process\u00ades. These tech\u00adniques have per\u00admit\u00adted the elu\u00adci\u00adda\u00adtion of fun\u00adda\u00admen\u00adtal cat\u00adalyt\u00adic reac\u00adtion mech\u00ada\u00adnisms and, in some cas\u00ades, have con\u00adtributed to the com\u00adpu\u00adta\u00adtion\u00adal design of new cat\u00ada\u00adlysts.<\/p>\n

In this talk, I will describe some recent devel\u00adop\u00adments in the use of DFT-based analy\u00adses to describe trends in the sci\u00adence and engi\u00adneer\u00ading of inter\u00adfa\u00adcial catal\u00ady\u00adsis. Draw\u00ading on exam\u00adples in both het\u00adero\u00adge\u00adneous catal\u00ady\u00adsis and elec\u00adtro\u00adcatal\u00ady\u00adsis, I will out\u00adline some sim\u00adple strate\u00adgies for com\u00adpu\u00adta\u00adtion\u00adal analy\u00adsis of com\u00adplex cat\u00adalyt\u00adic reac\u00adtion net\u00adworks and will show how, by tak\u00ading advan\u00adtage of fun\u00adda\u00admen\u00adtal cor\u00adre\u00adla\u00adtions between the ther\u00admo\u00addy\u00adnam\u00adics and kinet\u00adics of the rel\u00ade\u00advant react\u00ading species, it is often pos\u00adsi\u00adble to describe reac\u00adtiv\u00adi\u00adty trends in terms of sim\u00adple vol\u00adcano plots. I will demon\u00adstrate the appli\u00adca\u00adtion of these trends-based analy\u00adses to tra\u00addi\u00adtion\u00adal con\u00adcepts of cat\u00adalyt\u00adic activ\u00adi\u00adty and will fur\u00adther illus\u00adtrate how impor\u00adtant ques\u00adtions of cat\u00ada\u00adlyst selec\u00adtiv\u00adi\u00adty and elec\u00adtro\u00adchem\u00adi\u00adcal cor\u00adro\u00adsion may fur\u00adther be addressed. Next, I will describe how it is now becom\u00ading pos\u00adsi\u00adble, using nov\u00adel exten\u00adsions of bond order con\u00adser\u00adva\u00adtion the\u00ado\u00adries, to under\u00adstand and describe trends in com\u00adplex bio\u00adcat\u00adalyt\u00adic reac\u00adtion net\u00adworks that have pre\u00advi\u00adous\u00adly been beyond the reach of elec\u00adtron\u00adic struc\u00adture cal\u00adcu\u00adla\u00adtions. I will close with a dis\u00adcus\u00adsion of a nov\u00adel het\u00adero\u00adge\u00adneous cat\u00adalyt\u00adic and elec\u00adtro\u00adcat\u00adalyt\u00adic mate\u00adri\u00adals, includ\u00ading bifunc\u00adtion\u00adal mate\u00adri\u00adals, to which these tech\u00adniques may be applied in the future.
\n 
\n<\/p>

\"Jeffrey<\/a>

Jef\u00adfrey Gree\u00adley<\/p><\/div>Biog\u00adra\u00adphy<\/strong> \u2014 Dr. Jef\u00adfrey Gree\u00adley obtained his PhD from the Uni\u00adver\u00adsi\u00adty of Wis\u00adcon\u00adsin-Madi\u00adson in 2004. He then postdoc\u2019d with Jens N\u00f8rskov at the Tech\u00adni\u00adcal Uni\u00adver\u00adsi\u00adty of Den\u00admark and devel\u00adoped meth\u00adods to rapid\u00adly screen tran\u00adsi\u00adtion met\u00adal alloys for promis\u00ading cat\u00adalyt\u00adic prop\u00ader\u00adties. From 2007 to 2013, he was a staff sci\u00aden\u00adtist at Argonne\u2019s Cen\u00adter for Nanoscale Mate\u00adri\u00adals where he devel\u00adoped a research pro\u00adgram in com\u00adpu\u00adta\u00adtion\u00adal nanocatal\u00ady\u00adsis and elec\u00adtro\u00adchem\u00adistry. In 2013, he joined the Depart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading at Pur\u00addue Uni\u00adver\u00adsi\u00adty as an asso\u00adciate pro\u00adfes\u00adsor.\n","protected":false},"excerpt":{"rendered":"

2013 Spring Sym\u00adpo\u00adsium   Jef\u00adfrey Gree\u00adley Depart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading Pur\u00addue Uni\u00adver\u00adsi\u00adty West Lafayette, IN 47907 jgreeley@\u200bpurdue.\u200bedu   Abstract \u2014 Het\u00adero\u00adge\u00adneous catal\u00ady\u00adsis and elec\u00adtro\u00adcatal\u00ady\u00adsis have, in recent years, con\u00adtributed sig\u00adnif\u00adi\u00adcant\u00adly to the devel\u00adop\u00adment of renew\u00adable and ener\u00ad\u00adgy-effi\u00ad\u00adcient tech\u00adnolo\u00adgies, rang\u00ading from the pro\u00adduc\u00adtion of biore\u00adnew\u00adable fuels to the effi\u00adcient gen\u00ader\u00ada\u00adtion of elec\u00adtric\u00adi\u00adty in fuel cells. Com\u00adpu\u00adta\u00adtion\u00adal [\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-3511","post","type-post","status-publish","format-standard","hentry","category-abstracts","tag-symposium"],"_links":{"self":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/3511","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=3511"}],"version-history":[{"count":7,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/3511\/revisions"}],"predecessor-version":[{"id":3576,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/3511\/revisions\/3576"}],"wp:attachment":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/media?parent=3511"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/categories?post=3511"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/tags?post=3511"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}