Density Functional Theory Studies of Electrocatalysis

2012 Spring Symposium

Michael J. Janik
Depart­ment of Chem­i­cal Engi­neer­ing
Penn­syl­va­nia State Uni­ver­si­ty

Abstract — Den­si­ty func­tion­al the­o­ry (DFT) meth­ods are wide­ly used to eval­u­ate sur­face cat­alyt­ic reac­tion mech­a­nisms and to pre­dict the rel­a­tive per­for­mance of var­i­ous cat­a­lyst for­mu­la­tions or struc­tures. The use of mod­el sys­tems, such as the sin­gle-crys­tal sur­face, to exam­ine cat­alyt­ic prop­er­ties is well-estab­lished, with the gaps between mod­el sys­tems and real­is­tic sup­port­ed cat­a­lysts rel­a­tive­ly under­stood. Trans­la­tion of DFT approach­es to the elec­tro­cat­alyt­ic envi­ron­ment requires addi­tion­al method­olog­i­cal choic­es due to addi­tion­al com­plex­i­ties offered by the elec­tri­fied cat­a­lyst-elec­trolyte inter­face. This talk will pro­vide an overview of these chal­lenges and the var­i­ous DFT approach­es used to mod­el elec­tro­cat­alyt­ic sys­tems. The use of DFT to deter­mine elec­tro­cat­alyt­ic reac­tion mech­a­nisms and guide the design of cat­alyt­ic mate­ri­als will be dis­cussed using exam­ples from our group’s research; boro­hy­dride oxi­da­tion, oxy­gen reduc­tion, and car­bon diox­ide reduc­tion.

Speaker’s Biog­ra­phy — Dr. Janik is an assis­tant pro­fes­sor of Chem­i­cal Engi­neer­ing at PSU, begin­ning his appoint­ment August, 2006. His research inter­ests are in the use of com­pu­ta­tion­al meth­ods to under­stand and design mate­ri­als for alter­na­tive ener­gy con­ver­sion sys­tems. Cur­rent activ­i­ties address a wide-range of ener­gy tech­nolo­gies includ­ing fuel cells and bat­ter­ies, hydro­gen gen­er­a­tion, desul­fu­r­iza­tion, and CO2 cap­ture. Research meth­ods empha­size atom­istic sim­u­la­tion using quan­tum chem­i­cal meth­ods and kinet­ic mod­el­ing. Janik is affil­i­at­ed with the PSU Elec­tro­chem­i­cal Engine Cen­ter, Bat­tery and Ener­gy Stor­age Tech­nol­o­gy Cen­ter and the PSU Insti­tutes of Ener­gy and the Envi­ron­ment. Janik is the direc­tor of a Nation­al Sci­ence Foun­da­tion sup­port­ed Research Expe­ri­ence for Under­grad­u­ates cite in “Chem­i­cal Ener­gy Stor­age and Con­ver­sion.” The Janik research group cur­rent­ly includes 8 grad­u­ate stu­dents and 11 under­grad­u­ate stu­dents. Dr. Janik received his B. S. in Chem­i­cal Engi­neer­ing from Yale Uni­ver­si­ty. Fol­low­ing three years as a Process Engi­neer for Proc­ter and Gam­ble, Janik com­plet­ed his doc­tor­al stud­ies at the Uni­ver­si­ty of Vir­ginia. Janik com­plet­ed his doc­tor­al the­sis in 2006 exam­in­ing acid catal­y­sis by poly­ox­omet­a­lates fol­lowed by post-doc­tor­al work study­ing methanol elec­troox­i­da­tion. He is the author of approx­i­mate­ly 50 peer reviewed papers.