2012 Spring Sym\u00adpo\u00adsium Michael J. Janik Depart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading Penn\u00adsyl\u00adva\u00adnia State Uni\u00adver\u00adsi\u00adty Abstract \u2014 Den\u00adsi\u00adty func\u00adtion\u00adal the\u00ado\u00adry (DFT) meth\u00adods are wide\u00adly used to eval\u00adu\u00adate sur\u00adface cat\u00adalyt\u00adic reac\u00adtion mech\u00ada\u00adnisms and to pre\u00addict the rel\u00ada\u00adtive per\u00adfor\u00admance of var\u00adi\u00adous cat\u00ada\u00adlyst for\u00admu\u00adla\u00adtions or struc\u00adtures. The use of mod\u00adel sys\u00adtems, such as the sin\u00ad\u00adgle-crys\u00ad\u00adtal sur\u00adface, to exam\u00adine cat\u00adalyt\u00adic [\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":[],"class_list":["post-2375","post","type-post","status-publish","format-standard","hentry","category-abstracts"],"_links":{"self":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/2375","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=2375"}],"version-history":[{"count":3,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/2375\/revisions"}],"predecessor-version":[{"id":2385,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/posts\/2375\/revisions\/2385"}],"wp:attachment":[{"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/media?parent=2375"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/categories?post=2375"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/catalysisclubphilly.org\/awe9a91v\/wp-json\/wp\/v2\/tags?post=2375"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\nMichael J. Janik<\/strong>
\nDepart\u00adment of Chem\u00adi\u00adcal Engi\u00adneer\u00ading
\nPenn\u00adsyl\u00adva\u00adnia State Uni\u00adver\u00adsi\u00adty<\/em>
\n
\nAbstract<\/strong> \u2014 Den\u00adsi\u00adty func\u00adtion\u00adal the\u00ado\u00adry (DFT) meth\u00adods are wide\u00adly used to eval\u00adu\u00adate sur\u00adface cat\u00adalyt\u00adic reac\u00adtion mech\u00ada\u00adnisms and to pre\u00addict the rel\u00ada\u00adtive per\u00adfor\u00admance of var\u00adi\u00adous cat\u00ada\u00adlyst for\u00admu\u00adla\u00adtions or struc\u00adtures. The use of mod\u00adel sys\u00adtems, such as the sin\u00adgle-crys\u00adtal sur\u00adface, to exam\u00adine cat\u00adalyt\u00adic prop\u00ader\u00adties is well-estab\u00adlished, with the gaps between mod\u00adel sys\u00adtems and real\u00adis\u00adtic sup\u00adport\u00aded cat\u00ada\u00adlysts rel\u00ada\u00adtive\u00adly under\u00adstood. Trans\u00adla\u00adtion of DFT approach\u00ades to the elec\u00adtro\u00adcat\u00adalyt\u00adic envi\u00adron\u00adment requires addi\u00adtion\u00adal method\u00adolog\u00adi\u00adcal choic\u00ades due to addi\u00adtion\u00adal com\u00adplex\u00adi\u00adties offered by the elec\u00adtri\u00adfied cat\u00ada\u00adlyst-elec\u00adtrolyte inter\u00adface. This talk will pro\u00advide an overview of these chal\u00adlenges and the var\u00adi\u00adous DFT approach\u00ades used to mod\u00adel elec\u00adtro\u00adcat\u00adalyt\u00adic sys\u00adtems. The use of DFT to deter\u00admine elec\u00adtro\u00adcat\u00adalyt\u00adic reac\u00adtion mech\u00ada\u00adnisms and guide the design of cat\u00adalyt\u00adic mate\u00adri\u00adals will be dis\u00adcussed using exam\u00adples from our group\u2019s research; boro\u00adhy\u00addride oxi\u00adda\u00adtion, oxy\u00adgen reduc\u00adtion, and car\u00adbon diox\u00adide reduc\u00adtion.
\n
\nSpeaker\u2019s Biog\u00adra\u00adphy<\/strong> \u2014 Dr. Janik is an assis\u00adtant pro\u00adfes\u00adsor of Chem\u00adi\u00adcal Engi\u00adneer\u00ading at PSU, begin\u00adning his appoint\u00adment August, 2006. His research inter\u00adests are in the use of com\u00adpu\u00adta\u00adtion\u00adal meth\u00adods to under\u00adstand and design mate\u00adri\u00adals for alter\u00adna\u00adtive ener\u00adgy con\u00adver\u00adsion sys\u00adtems. Cur\u00adrent activ\u00adi\u00adties address a wide-range of ener\u00adgy tech\u00adnolo\u00adgies includ\u00ading fuel cells and bat\u00adter\u00adies, hydro\u00adgen gen\u00ader\u00ada\u00adtion, desul\u00adfu\u00adr\u00adiza\u00adtion, and CO2 cap\u00adture. Research meth\u00adods empha\u00adsize atom\u00adistic sim\u00adu\u00adla\u00adtion using quan\u00adtum chem\u00adi\u00adcal meth\u00adods and kinet\u00adic mod\u00adel\u00ading. Janik is affil\u00adi\u00adat\u00aded with the PSU Elec\u00adtro\u00adchem\u00adi\u00adcal Engine Cen\u00adter, Bat\u00adtery and Ener\u00adgy Stor\u00adage Tech\u00adnol\u00ado\u00adgy Cen\u00adter and the PSU Insti\u00adtutes of Ener\u00adgy and the Envi\u00adron\u00adment. Janik is the direc\u00adtor of a Nation\u00adal Sci\u00adence Foun\u00adda\u00adtion sup\u00adport\u00aded Research Expe\u00adri\u00adence for Under\u00adgrad\u00adu\u00adates cite in \u201cChem\u00adi\u00adcal Ener\u00adgy Stor\u00adage and Con\u00adver\u00adsion.\u201d The Janik research group cur\u00adrent\u00adly includes 8 grad\u00adu\u00adate stu\u00addents and 11 under\u00adgrad\u00adu\u00adate stu\u00addents. Dr. Janik received his B. S. in Chem\u00adi\u00adcal Engi\u00adneer\u00ading from Yale Uni\u00adver\u00adsi\u00adty. Fol\u00adlow\u00ading three years as a Process Engi\u00adneer for Proc\u00adter and Gam\u00adble, Janik com\u00adplet\u00aded his doc\u00adtor\u00adal stud\u00adies at the Uni\u00adver\u00adsi\u00adty of Vir\u00adginia. Janik com\u00adplet\u00aded his doc\u00adtor\u00adal the\u00adsis in 2006 exam\u00adin\u00ading acid catal\u00ady\u00adsis by poly\u00adox\u00adomet\u00ada\u00adlates fol\u00adlowed by post-doc\u00adtor\u00adal work study\u00ading methanol elec\u00adtroox\u00adi\u00adda\u00adtion. He is the author of approx\u00adi\u00admate\u00adly 50 peer reviewed papers.<\/p>\n","protected":false},"excerpt":{"rendered":"