TY - JOUR
T1 - Oxygen reduction reaction on cobalt-(6)pyrrole cluster
T2 - Density functional theory study
AU - Saputro, Adhitya G.
AU - Rusydi, Febdian
AU - Kasai, Hideaki
AU - Dipojono, Hermawan K.
PY - 2012/3
Y1 - 2012/3
N2 - We investigate the potential energy surface profile for various water formation reaction schemes on an unsupported cobalt-(6)pyrrole [Co-(6)Ppy] cluster in the vacuum state by density functional theory (DFT) calculations. We find that in the Co-(6)Ppy cluster, the formation of H 2O 2 is energetically not favorable. Instead of forming H 2O 2ad, the HO 2ad + H reaction forms 2OH ad or O ad + H 2O immediately. The adsorption of H 2O 2 on the Co-(6)Ppy cluster is possible only if the H 2O 2 molecule comes from or forms outside of the cluster. The formation of two OH molecules instead of H 2O 2 on the Co-(6)Ppy cluster suggests that the oxygen reduction reaction (ORR) mechanism on the unsupported Co-(6)Ppy cluster in the vacuum state prefers the direct four-electron reduction to water.
AB - We investigate the potential energy surface profile for various water formation reaction schemes on an unsupported cobalt-(6)pyrrole [Co-(6)Ppy] cluster in the vacuum state by density functional theory (DFT) calculations. We find that in the Co-(6)Ppy cluster, the formation of H 2O 2 is energetically not favorable. Instead of forming H 2O 2ad, the HO 2ad + H reaction forms 2OH ad or O ad + H 2O immediately. The adsorption of H 2O 2 on the Co-(6)Ppy cluster is possible only if the H 2O 2 molecule comes from or forms outside of the cluster. The formation of two OH molecules instead of H 2O 2 on the Co-(6)Ppy cluster suggests that the oxygen reduction reaction (ORR) mechanism on the unsupported Co-(6)Ppy cluster in the vacuum state prefers the direct four-electron reduction to water.
KW - Cobalt-(6)pyrrole cluster
KW - Density functional theory
KW - H O formation
KW - Hydrogen peroxide (H O ) adsorption
KW - Oxygen reduction reaction (ORR)
UR - http://www.scopus.com/inward/record.url?scp=84858025011&partnerID=8YFLogxK
U2 - 10.1143/JPSJ.81.034703
DO - 10.1143/JPSJ.81.034703
M3 - Article
AN - SCOPUS:84858025011
SN - 0031-9015
VL - 81
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 3
M1 - 034703
ER -