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Updated: May 14, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures
K Artyushkova1, B Kiefer, B Halevi
1Chemical and Nuclear Engineering Department, University of New Mexico, Albuquerque, NM 87131, USA. kartyush@unm.edu
Abstract:
Our results validate the use of independent DFT predicted BE shifts for defect identification and constraining ambient pressure XPS observations for Me-Nx moieties in pyrolyzed carbon based ORR electrocatalysts. This supports the understanding of such catalysts as vacancy-and-substitution defects in a graphene-like matrix.
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