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

Journal Article · Sun Jan 01 00:00:00 EST 2012 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/jz300142y· OSTI ID:1038811

Dathar, Gopi Krishna Phani ^[1]; Shelton, Jr, William Allison ^[1]; Xu, Ye ^[1]

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1. ORNL

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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1038811
• Journal Information: Journal of Physical Chemistry Letters, Vol. 3, Issue 7; ISSN 1948-7185
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ADSORPTION
AIR
CATHODES
DESIGN
ENERGY STORAGE
FUNCTIONALS
LITHIUM
OXYGEN
TRANSITION ELEMENTS