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Title: Trend in the Catalytic Activity of Transition Metals for the Oxygen Reduction Reaction by Lithium

Abstract

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{sub 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.

Authors:
 [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1038811
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 1948-7185
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; AIR; CATHODES; DESIGN; ENERGY STORAGE; FUNCTIONALS; LITHIUM; OXYGEN; TRANSITION ELEMENTS

Citation Formats

Dathar, Gopi Krishna Phani, Shelton, Jr, William Allison, and Xu, Ye. Trend in the Catalytic Activity of Transition Metals for the Oxygen Reduction Reaction by Lithium. United States: N. p., 2012. Web. doi:10.1021/jz300142y.
Dathar, Gopi Krishna Phani, Shelton, Jr, William Allison, & Xu, Ye. Trend in the Catalytic Activity of Transition Metals for the Oxygen Reduction Reaction by Lithium. United States. https://doi.org/10.1021/jz300142y
Dathar, Gopi Krishna Phani, Shelton, Jr, William Allison, and Xu, Ye. 2012. "Trend in the Catalytic Activity of Transition Metals for the Oxygen Reduction Reaction by Lithium". United States. https://doi.org/10.1021/jz300142y.
@article{osti_1038811,
title = {Trend in the Catalytic Activity of Transition Metals for the Oxygen Reduction Reaction by Lithium},
author = {Dathar, Gopi Krishna Phani and Shelton, Jr, William Allison and Xu, Ye},
abstractNote = {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{sub 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.},
doi = {10.1021/jz300142y},
url = {https://www.osti.gov/biblio/1038811}, journal = {Journal of Physical Chemistry Letters},
issn = {1948-7185},
number = 7,
volume = 3,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2012},
month = {Sun Jan 01 00:00:00 EST 2012}
}