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Updated: Apr 9, 2026

Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles
Published on: November 27, 2015
Computational and experimental evidence for a new TM-N3/C moiety family in non-PGM electrocatalysts
Sadia Kabir1, Kateryna Artyushkova, Boris Kiefer
1Department of Chemical & Biological Engineering, University of New Mexico, Albuquerque, New Mexico 87131, USA. skabir@unm.edu kartyush@unm.edu plamen@unm.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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