Affiliation:
1. Physical Teaching and Research of Fundamental Teaching Section Henan Polytechnic Institute Nanyang China
2. College of Physics and Engineering Henan University of Science and Technology Luoyang China
3. School of Electronic Engineering Nanjing Xiaozhuang University Nanjing China
Abstract
AbstractMXenes have the excellent electrochemical properties as electrode of supercapacitors. Using density functional theory, we investigated the electronic properties and quantum capacitance of Zr2CO2with atomic swap. The atomic swap results in the appearance of Frenkel‐type defect and Schottky defect. The negative binding energy confirms the stability of the studied systems. The atomic swap makes ZrC1, ZrC2, ZrO1, ZrO2, CO2 systems maintain the indirect semiconductor character, and CO2 system has the direct semiconductor character. The thermionic emission performance of Zr2CO2MXene is greatly improved by atomic swap. ZrO1 and ZrO2 systems in aqueous system are appropriate anode materials. The wide voltage has little effect on the electrode type for perfect Zr2CO2, ZrO1, ZrO2, CO1, and CO2 systems, but changes ZrC1 and ZrC2 systems from cathode material in aqueous system to anode material in ionic/organic system. The work function and effective mass are also explored.
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Cited by
4 articles.
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1. MXenes the future of solid-state supercapacitors: Status, challenges, prospects, and applications;Arabian Journal of Chemistry;2024-09
2. Quantum capacitance, structural, optical and electronic properties of Zr2CT2 (T = F, P, Cl, Se, Br, O, S, OH) MXenes: A DFT study;Surfaces and Interfaces;2024-03
3. 2D Material‐Based Wearable Energy Harvesting Textiles: A Review;Small Structures;2023-11-27
4. Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors;Nanomaterials;2023-06-25