O2 reduction by lithium on Au(111) and Pt(111)

The Journal of Chemical Physics
Ye Xu, William A Shelton

Abstract

Lithium-oxygen has one of the highest specific energies among known electrochemical couples and holds the promise of substantially boosting the specific energy of portable batteries. Mechanistic information of the oxygen reduction reaction by Li (Li-ORR) is scarce, and the factors limiting the discharge and charge efficiencies of the Li-oxygen cathode are not understood. To shed light on the fundamental surface chemistry of Li-ORR, we have performed periodic density functional theory calculations in conjunction with thermodynamic modeling for two metal surfaces, Au(111) and Pt(111). On clean Au(111) initial O(2) reduction via superoxide (LiO(2)) formation has a low reversible potential of 1.51 V. On clean Pt(111), the dissociative adsorption of O(2) is facile and the reduction of atomic O has a reversible potential of 1.97 V, whereas the associative channel involving LiO(2) is limited by product stability versus O to 2.04 V. On both surfaces O(2) lithiation significantly weakens the O-O bond, so the product selectivity of the Li-ORR is monoxide (Li(x)O), not peroxide (Li(x)O(2)). Furthermore, on both surfaces Li(x)O species are energetically driven to form (Li(x)O)(n) aggregates, and the interface between (Li(x)O)(n) and the me...Continue Reading

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Dec 15, 1992·Physical Review. B, Condensed Matter·J Neugebauer, M Scheffler
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 18, 2001·Journal of the American Chemical Society·A Michaelides, P Hu
Jun 13, 2002·Journal of the American Chemical Society·Jeff Greeley, Manos Mavrikakis
Mar 18, 2005·Acta Crystallographica. Section B, Structural Science·Luis Guillermo Cota, Pablo de la Mora
Sep 8, 2005·Journal of the American Chemical Society·Junliang ZhangRadoslav R Adzic
Nov 25, 2005·Angewandte Chemie·Jean-Sébastien Filhol, Matthew Neurock
Jan 26, 2006·Journal of the American Chemical Society·Takeshi OgasawaraPeter G Bruce
Oct 13, 2007·Physical Review Letters·G S KarlbergJ K Nørskov
May 8, 2008·Angewandte Chemie·Aurélie DébartPeter G Bruce
Jun 20, 2008·Physical Chemistry Chemical Physics : PCCP·Heine A HansenJens K Nørskov
Mar 5, 2009·Physical Review Letters·R B GetmanF H Ribeiro
Apr 4, 2009·Science·Hubert A Gasteiger, Nenad M Marković
Dec 22, 2009·Physical Chemistry Chemical Physics : PCCP·Heine A HansenJan Rossmeisl
Feb 23, 2010·The Journal of Chemical Physics·J S HummelshøjJ K Nørskov
Jun 10, 2010·Journal of the American Chemical Society·Yi-Chun LuYang Shao-Horn

❮ Previous
Next ❯

Citations

Jan 23, 2014·Journal of the American Chemical Society·David A TompsettM Saiful Islam
Oct 16, 2014·ACS Applied Materials & Interfaces·Forrest S GittlesonAndré D Taylor
Jan 25, 2013·The Journal of Chemical Physics·J S HummelshøjJ K Nørskov
Oct 6, 2015·Journal of the American Chemical Society·Jinzhen ZhuZhaoyin Wen
Jul 28, 2017·Physical Chemistry Chemical Physics : PCCP·Yujin JiYouyong Li
Jun 9, 2018·Physical Chemistry Chemical Physics : PCCP·Chandra Chowdhury, Ayan Datta
Dec 1, 2018·Physical Chemistry Chemical Physics : PCCP·Yingying YangHao Huang
May 17, 2014·Physical Chemistry Chemical Physics : PCCP·Mahesh Datt BhattColm O'Dwyer
May 4, 2017·Physical Chemistry Chemical Physics : PCCP·Shunchao MaZhangquan Peng
Mar 27, 2020·Journal of the American Chemical Society·Chao YangBin Wang
May 20, 2021·ACS Applied Materials & Interfaces·Behnaz Rahmani DidarAxel Groß
Dec 14, 2011·Journal of the American Chemical Society·Maxwell D RadinDonald J Siegel
Nov 3, 2011·Journal of the American Chemical Society·Yi-Chun LuYang Shao-Horn
Apr 5, 2012·The Journal of Physical Chemistry Letters·Gopi Krishna Phani DatharYe Xu
Nov 8, 2014·Chemical Reviews·Alan C Luntz, Bryan D McCloskey

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Langmuir : the ACS Journal of Surfaces and Colloids
Collin MuiCharles B Musgrave
Journal of the American Chemical Society
Maxwell D RadinDonald J Siegel
© 2021 Meta ULC. All rights reserved