A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
First-principles investigation of nitrogen doping effects on the capacitance behavior of V2CTx MXenes
Tekijät: Sruthi, T.; Das, Mandira; Mathew, Vincent
Kustantaja: Royal Society of Chemistry (RSC)
Kustannuspaikka: CAMBRIDGE
Julkaisuvuosi: 2025
Journal: Physical Chemistry Chemical Physics
Tietokannassa oleva lehden nimi: Physical Chemistry Chemical Physics
Lehden akronyymi: PHYS CHEM CHEM PHYS
Vuosikerta: 27
Numero: 33
Aloitussivu: 17376
Lopetussivu: 17383
Sivujen määrä: 8
ISSN: 1463-9076
eISSN: 1463-9084
DOI: https://doi.org/10.1039/d5cp01703c
Verkko-osoite: https://doi.org/10.1039/d5cp01703c
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.
Julkaisussa olevat rahoitustiedot:
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.
