Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

doi:10.1016/j.coelec.2018.03.009

Title: Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

Journal Article · Tue Mar 13 00:00:00 EDT 2018 · Current Opinion in Electrochemistry

DOI:https://doi.org/10.1016/j.coelec.2018.03.009· OSTI ID:1430023

^[1]; Artyushkova, Kateryna ^[2]; Atanassov, Plamen ^[2]

Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemical and Biological Engineering, Center for Micro-Engineered Materials (CMEM); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemical and Biological Engineering, Center for Micro-Engineered Materials (CMEM)

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC52-06NA25396; AC02-05CH11231

OSTI ID:: 1430023

Alternate ID(s):: OSTI ID: 1531178

Report Number(s):: LA-UR-18-20472

Journal Information:: Current Opinion in Electrochemistry, Vol. 9; ISSN 2451-9103

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 66 works

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Title: Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

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