In this section
@article{Ahmad:2015:10.1021/acs.jpcc.5b05460,
author = {Ahmad, EA and Tileli, V and Kramer, D and Mallia, G and Stoerzinger, KA and Shao-Horn, Y and Kucernak, AR and Harrison, NM},
doi = {10.1021/acs.jpcc.5b05460},
journal = {Journal of Physical Chemistry C},
pages = {16804--16810},
title = {Optimizing Oxygen Reduction Catalyst Morphologies from First Principles},
url = {http://dx.doi.org/10.1021/acs.jpcc.5b05460},
volume = {119},
year = {2015}
}
TY - JOUR
AB - Catalytic activity of perovskites for oxygen reduction (ORR) wasrecently correlated with bulk d-electron occupancy of the transition metal. Weexpand on the resultant model, which successfully reproduces the high activity ofLaMnO3 relative to other perovskites, by addressing catalyst surface morphology asan important aspect of the optimal ORR catalyst. The nature of reaction sites onlow index surfaces of orthorhombic (Pnma) LaMnO3 is established from FirstPrinciples. The adsorption of O2 is markedly influenced by local geometry andstrong electron correlation. Only one of the six reactions sites that result from experimentally confirmed symmetry-breakingJahn−Teller distortions is found to bind O2 with an intermediate binding energy while facilitating the formation of superoxide, animportant ORR intermediate in alkaline media. As demonstrated here for LaMnO3, rational design of the catalyst morphology topromote specific active sites is a highly effective optimization strategy for advanced functional ORR catalysts.
AU - Ahmad,EA
AU - Tileli,V
AU - Kramer,D
AU - Mallia,G
AU - Stoerzinger,KA
AU - Shao-Horn,Y
AU - Kucernak,AR
AU - Harrison,NM
DO - 10.1021/acs.jpcc.5b05460
EP - 16810
PY - 2015///
SN - 1932-7455
SP - 16804
TI - Optimizing Oxygen Reduction Catalyst Morphologies from First Principles
T2 - Journal of Physical Chemistry C
UR - http://dx.doi.org/10.1021/acs.jpcc.5b05460
UR - http://hdl.handle.net/10044/1/26018
VL - 119
ER -
