First-principles investigation of nitrogen doping effects on the capacitance behavior of V2CTx MXenes - UTU Research Portal

A1 Refereed original research article in a scientific journal

First-principles investigation of nitrogen doping effects on the capacitance behavior of V2CTx MXenes

Authors: Sruthi, T.; Das, Mandira; Mathew, Vincent

Publisher: Royal Society of Chemistry (RSC)

Publishing place: CAMBRIDGE

Publication year: 2025

Journal: Physical Chemistry Chemical Physics

Journal name in source: Physical Chemistry Chemical Physics

Journal acronym: PHYS CHEM CHEM PHYS

Volume: 27

Issue: 33

First page : 17376

Last page: 17383

Number of pages: 8

ISSN: 1463-9076

eISSN: 1463-9084

DOI: https://doi.org/10.1039/d5cp01703c

Web address : https://doi.org/10.1039/d5cp01703c

Abstract

Hetero-atom doping is a widely employed strategy to enhance the desired properties of nanomaterials. In this study, we used density functional theory (DFT) to examine the impact of nitrogen doping on the electrochemical performance of V2CTx. By considering nitrogen incorporation at various sites, we found that lattice-site doping enhances charge storage capacity, whereas functional-site doping has the opposite effect. This enhancement arises from an increase in redox capacitance or pseudocapacitance, with surface redox activity being the primary mechanism driving the improved capacitance. We also explain the underlying reasons for the contrasting effects of these two doping sites on the electrochemical behavior of V2CTx.

Funding information in the publication:
The first author gratefully acknowledges the Kerala State Council for Science, Technology, and Environment (KSCSTE), Kerala, India, for granting a post-doctoral fellowship that supported this research. The first author, Sruthi T., gratefully acknowledges the computational facilities provided by the Central University of Kerala.