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

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.
Authors:
ORCiD logo [1] ;  [2] ;  [2]
  1. 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)
  2. Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemical and Biological Engineering, Center for Micro-Engineered Materials (CMEM)
Publication Date:
Report Number(s):
LA-UR-18-20472
Journal ID: ISSN 2451-9103
Grant/Contract Number:
AC52-06NA25396; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Current Opinion in Electrochemistry
Additional Journal Information:
Journal Name: Current Opinion in Electrochemistry; Journal ID: ISSN 2451-9103
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Material Science; PGM-free catalysts; X-ray photoelectron spectroscopy; density functional theory; oxygen reduction reaction
OSTI Identifier:
1430023

Gonzales, Ivana, Artyushkova, Kateryna, and Atanassov, Plamen. Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges. United States: N. p., Web. doi:10.1016/j.coelec.2018.03.009.
Gonzales, Ivana, Artyushkova, Kateryna, & Atanassov, Plamen. Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges. United States. doi:10.1016/j.coelec.2018.03.009.
Gonzales, Ivana, Artyushkova, Kateryna, and Atanassov, Plamen. 2018. "Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges". United States. doi:10.1016/j.coelec.2018.03.009.
@article{osti_1430023,
title = {Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges},
author = {Gonzales, Ivana and Artyushkova, Kateryna and Atanassov, Plamen},
abstractNote = {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.},
doi = {10.1016/j.coelec.2018.03.009},
journal = {Current Opinion in Electrochemistry},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}