title: Computational and experimental evidence for a new TM-N3/C moiety family in non-PGM electrocatalysts.
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.
authors.affiliation: Department of Chemical & Biological Engineering, University of New Mexico, Albuquerque, New Mexico 87131, USA. skabir@unm.edu kartyush@unm.edu plamen@unm.edu.
authors.forename: Sadia
authors.initials: S
authors.lastname: Kabir
authors.forename: Kateryna
authors.initials: K
authors.lastname: Artyushkova
authors.forename: Boris
authors.initials: B
authors.lastname: Kiefer
authors.forename: Plamen
authors.initials: P
authors.lastname: Atanassov