期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 139, 期 1, 页码 149-155出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.6b07557
关键词
-
资金
- Office of Science of the U.S. Department of Energy [DE-SC0004993, DE-AC02-05CH11231]
How to efficiently oxidize H2O to O-2 (oxygen evolution reaction, OER) in photoelectrochemical cells (PEC) is a great challenge due to its complex charge transfer process, high overpotential, and corrosion. So far no OER mechanism has been fully explained atomistically with both thermodynamic and kinetics. IrO2 is the only known OER catalyst with both high catalytic activity and stability in acidic conditions. This is important because PEC experiments often operate at extreme pH conditions. In this work, we performed first-principles calculations integrated with implicit solvation at constant potentials to examine the detailed atomistic reaction mechanism of OER at the IrO2 (110) surface. We determined the surface phase diagram, explored the possible reaction pathways including kinetic barriers, and computed reaction rates based on the microkinetic models. This allowed us to resolve several long-standing puzzles about the atomistic OER mechanism.
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