2010 Spring Sym\u00adpo\u00adsium Dr. William F. Schnei\u00adder Pro\u00adfes\u00adsor, Depart\u00adment of Chem\u00adi\u00adcal and Bio\u00admol\u00ade\u00adc\u00adu\u00adlar Engi\u00adneer\u00ading Con\u00adcur\u00adrent Pro\u00adfes\u00adsor, Depart\u00adment of Chem\u00adistry and Bio\u00adchem\u00adistry Uni\u00adver\u00adsi\u00adty of Notre Dame Abstract \u2014 Het\u00adero\u00adge\u00adneous catal\u00ady\u00adsis enabled a rev\u00ado\u00adlu\u00adtion in the 20th cen\u00adtu\u00adry in terms of mankind\u2019s abil\u00adi\u00adty to turn moth\u00ader nature\u2019s mate\u00adri\u00adals into use\u00adful prod\u00aducts for soci\u00adety. In most cas\u00ades, [\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-623","post","type-post","status-publish","format-standard","hentry","category-abstracts","tag-symposium"],"_links":{"self":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/623","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/comments?post=623"}],"version-history":[{"count":7,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/623\/revisions"}],"predecessor-version":[{"id":2431,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/623\/revisions\/2431"}],"wp:attachment":[{"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/media?parent=623"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/categories?post=623"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/tags?post=623"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\nDr. William F. Schnei\u00adder<\/strong>
\nPro\u00adfes\u00adsor, Depart\u00adment of Chem\u00adi\u00adcal and Bio\u00admol\u00ade\u00adc\u00adu\u00adlar Engi\u00adneer\u00ading
\nCon\u00adcur\u00adrent Pro\u00adfes\u00adsor, Depart\u00adment of Chem\u00adistry and Bio\u00adchem\u00adistry
\nUni\u00adver\u00adsi\u00adty of Notre Dame<\/em>
\n
\nAbstract<\/strong> \u2014 Het\u00adero\u00adge\u00adneous catal\u00ady\u00adsis enabled a rev\u00ado\u00adlu\u00adtion in the 20th cen\u00adtu\u00adry in terms of mankind\u2019s abil\u00adi\u00adty to turn moth\u00ader nature\u2019s mate\u00adri\u00adals into use\u00adful prod\u00aducts for soci\u00adety. In most cas\u00ades, these appli\u00adca\u00adtions have pre\u00adced\u00aded rather than fol\u00adlowed detailed under\u00adstand\u00ading of cat\u00adalyt\u00adic mate\u00adri\u00adals and mech\u00ada\u00adnisms. In order to meet the increas\u00ading demands of ener\u00adgy sus\u00adtain\u00adabil\u00adi\u00adty and envi\u00adron\u00admen\u00adtal pro\u00adtec\u00adtion, catal\u00ady\u00adsis sci\u00adence and appli\u00adca\u00adtion in the 21st cen\u00adtu\u00adry has to be dri\u00adven by basic insights into how mate\u00adri\u00adals func\u00adtion and how they can be improved. The advent of first-prin\u00adci\u00adples sim\u00adu\u00adla\u00adtions based on den\u00adsi\u00adty func\u00adtion\u00adal the\u00ado\u00adry (DFT), which are able to reli\u00adably sim\u00adu\u00adlate chem\u00adi\u00adcal struc\u00adtures and reac\u00adtions at the mol\u00ade\u00adc\u00adu\u00adlar scale, has been instru\u00admen\u00adtal in the recent renais\u00adsance in het\u00adero\u00adge\u00adneous catal\u00ady\u00adsis research. In this talk, I will illus\u00adtrate the capa\u00adbil\u00adi\u00adties and chal\u00adlenges of apply\u00ading these sim\u00adu\u00adla\u00adtion tools in the con\u00adtext of the cat\u00adalyt\u00adic chem\u00adistry of nitro\u00adgen oxides (NOx). NOx is an unwant\u00aded by-prod\u00aduct of com\u00adbus\u00adtion and is par\u00adtic\u00adu\u00adlar\u00adly dif\u00adfi\u00adcult to remove from lean com\u00adbus\u00adtion sources, such as diesel engines. NOx also has rather com\u00adplex chem\u00adistry that presents spe\u00adcial chal\u00adlenges to sim\u00adu\u00adla\u00adtion. I will describe some of our suc\u00adcess\u00ades in under\u00adstand\u00ading NOx chem\u00adistry from first-prin\u00adci\u00adples, with a par\u00adtic\u00adu\u00adlar empha\u00adsis on recent work to cap\u00adture the essen\u00adtial fea\u00adtures of the beguil\u00ading sim\u00adple cat\u00adalyt\u00adic oxi\u00adda\u00adtion of NO to NO2<\/sub> in mol\u00ade\u00adc\u00adu\u00adlar mod\u00adels, to rec\u00adon\u00adcile these mod\u00adels with exper\u00adi\u00admen\u00adtal results, and to use these insights to guide the selec\u00adtion of new and improved cat\u00ada\u00adlysts.
\n
\nSpeaker\u2019s Biog\u00adra\u00adphy<\/strong> \u2014 Bill Schneider\u2019s exper\u00adtise is in chem\u00adi\u00adcal appli\u00adca\u00adtions of den\u00adsi\u00adty func\u00adtion\u00adal the\u00ado\u00adry (DFT) sim\u00adu\u00adla\u00adtions. He began his pro\u00adfes\u00adsion\u00adal career in the Ford Motor Com\u00adpa\u00adny Research Lab\u00ado\u00adra\u00adto\u00adry work\u00ading on a vari\u00adety of prob\u00adlems relat\u00aded to the envi\u00adron\u00admen\u00adtal impacts of auto\u00admo\u00adbile emis\u00adsions. There he devel\u00adoped an inter\u00adest in the cat\u00adalyt\u00adic chem\u00adistry of NOx for diesel emis\u00adsions con\u00adtrol, and he has pub\u00adlished exten\u00adsive\u00adly on the chem\u00adistry and mech\u00ada\u00adnisms of NOx decom\u00adpo\u00adsi\u00adtion, selec\u00adtive cat\u00adalyt\u00adic reduc\u00adtion, trap\u00adping, and oxi\u00adda\u00adtion catal\u00ady\u00adsis. In 2004 he joined the Chem\u00adi\u00adcal and Bio\u00admol\u00ade\u00adc\u00adu\u00adlar Engi\u00adneer\u00ading fac\u00adul\u00adty at the Uni\u00adver\u00adsi\u00adty of Notre Dame as a tenured Asso\u00adciate Pro\u00adfes\u00adsor. At Notre Dame he has con\u00adtin\u00adued his research into the the\u00ado\u00adry and mol\u00ade\u00adc\u00adu\u00adlar sim\u00adu\u00adla\u00adtion of het\u00adero\u00adge\u00adneous catal\u00ady\u00adsis, with par\u00adtic\u00adu\u00adlar empha\u00adsis on reac\u00adtion envi\u00adron\u00adment effects on cat\u00adalyt\u00adic mate\u00adri\u00adals and their impli\u00adca\u00adtions for mech\u00ada\u00adnism and reac\u00adtiv\u00adi\u00adty. He has co-authored more than 90 papers and book chap\u00adters.<\/p>\n","protected":false},"excerpt":{"rendered":"