Computational and experimental evidence for a new TM–N3/C moiety family in non-PGM electrocatalysts

Sadia Kabir; Kateryna Artyushkova; Boris Kiefer; Plamen Atanassov

doi:10.1039/C5CP02230D

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Computational and experimental evidence for a new TM–N₃/C moiety family in non-PGM electrocatalysts†

Sadia Kabir,^a Kateryna Artyushkova,^a Boris Kiefer*^b and Plamen Atanassov^a

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* Corresponding authors

^a Department of Chemical & Biological Engineering, University of New Mexico, Albuquerque, New Mexico 87131, USA
E-mail: skabir@unm.edu, kartyush@unm.edu, plamen@unm.edu

^b Physics Department, New Mexico State University, Las Cruses, NM 88003, USA
E-mail: bkiefer@nmsu.edu

Abstract

In the present work, we demonstrate that the formation energies of previously unexplored single and double carbon vacancy based TM–N₃/C defect moieties are favourable. This prediction suggests that these defect motifs, in particular DV-Fe–N₃/C can form during high-temperature catalyst synthesis. Defect specific N 1s core-level shifts were computed from first-principles for the deconvolution of XPS observations.

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Article information

DOI: https://doi.org/10.1039/C5CP02230D
Article type: Paper
Submitted: 17 Apr 2015
Accepted: 09 Jun 2015
First published: 09 Jun 2015

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Phys. Chem. Chem. Phys., 2015,17, 17785-17789

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Computational and experimental evidence for a new TM–N₃/C moiety family in non-PGM electrocatalysts

S. Kabir, K. Artyushkova, B. Kiefer and P. Atanassov, Phys. Chem. Chem. Phys., 2015, 17, 17785 DOI: 10.1039/C5CP02230D

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