Trends in the Catalytic Activity of Transition Metals for the Oxygen Reduction Reaction by Lithium

被引：75
作者：
Dathar, Gopi Krishna Phani [1 ]
Shelton, William A. [2 ]
Xu, Ye [1 ]
机构：
[1] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA
[2] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2012年 / 3卷 / 07期
基金：
美国能源部;
关键词：
ENERGY-ELECTRON-DIFFRACTION; ADSORPTION; O-2; BATTERY; DISSOCIATION; STABILITY; CO;
D O I：
10.1021/jz300142y
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Periodic density functional theory (DFT) calculations indicate that the intrinsic activity of Au, Ag, Pt, Pd, Ir, and Ru for the oxygen reduction reaction by Li (Li-ORR) forms a volcano-like trend with respect to the adsorption energy of oxygen, with Pt and Pd being the most active. The trend is based on two mechanisms: the reduction of molecular O-2 on Au and Ag and of atomic O on the remaining metals. Step edges are found to be more active for catalyzing the Li-ORR than close-packed surfaces. Our findings identify important considerations in the design of catalyst-promoted air cathodes for nonaqueous Li-air batteries.
引用
收藏
页码：891 / 895
页数：5
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