Next Article in Journal
Mentha: Nutritional and Health Attributes to Treat Various Ailments Including Cardiovascular Diseases
Next Article in Special Issue
Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony
Previous Article in Journal
Preparation, Characterization and Biological Activities of an Oil-in-Water Nanoemulsion from Fish By-Products and Lemon Oil by Ultrasonication Method
Previous Article in Special Issue
Anti-Symmetric Electromagnetic Interactions’ Response in Electron Circular Dichroism and Chiral Origin of Periodic, Complementary Twisted Angle in Twisted Bilayer Graphene
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Molecules
Volume 27
Issue 19
10.3390/molecules27196726
molecules-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
Article

A Novel Two-Dimensional ZnSiP2 Monolayer as an Anode Material for K-Ion Batteries and NO2 Gas Sensing

by
Chunying Pu
1,
Zhuo Wang
2,
Xin Tang
3,
Dawei Zhou
1,* and
Jinbing Cheng
1,*
1
Henan International Joint Laboratory of MXene Materials Microstructure, College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
2
College of mechanical and electrical engineering, Nanyang Normal University, Nanyang 473061, China
3
College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China
*
Authors to whom correspondence should be addressed.
Molecules 2022, 27(19), 6726; https://doi.org/10.3390/molecules27196726
Submission received: 15 September 2022 / Revised: 4 October 2022 / Accepted: 5 October 2022 / Published: 9 October 2022
(This article belongs to the Special Issue Computational Chemistry for Material Research)
Browse Figures
Versions Notes

Abstract

Using the crystal-structure search technique and first-principles calculation, we report a new two-dimensional semiconductor, ZnSiP2, which was found to be stable by phonon, molecular-dynamic, and elastic-moduli simulations. ZnSiP2 has an indirect band gap of 1.79 eV and exhibits an anisotropic character mechanically. Here, we investigated the ZnSiP2 monolayer as an anode material for K-ion batteries and gas sensing for the adsorption of CO, CO2, SO2, NO, NO2, and NH3 gas molecules. Our calculations show that the ZnSiP2 monolayer possesses a theoretical capacity of 517 mAh/g for K ions and an ultralow diffusion barrier of 0.12 eV. Importantly, the ZnSiP2 monolayer exhibits metallic behavior after the adsorption of the K-atom layer, which provides better conductivity in a period of the battery cycle. In addition, the results show that the ZnSiP2 monolayer is highly sensitive and selective to NO2 gas molecules.
Keywords: two-dimensional ZnSiP2; first-principles calculations; K-ion batteries; gas sensing two-dimensional ZnSiP2; first-principles calculations; K-ion batteries; gas sensing

Share and Cite

MDPI and ACS Style

Pu, C.; Wang, Z.; Tang, X.; Zhou, D.; Cheng, J. A Novel Two-Dimensional ZnSiP2 Monolayer as an Anode Material for K-Ion Batteries and NO2 Gas Sensing. Molecules 2022, 27, 6726. https://doi.org/10.3390/molecules27196726

AMA Style

Pu C, Wang Z, Tang X, Zhou D, Cheng J. A Novel Two-Dimensional ZnSiP2 Monolayer as an Anode Material for K-Ion Batteries and NO2 Gas Sensing. Molecules. 2022; 27(19):6726. https://doi.org/10.3390/molecules27196726

Chicago/Turabian Style

Pu, Chunying, Zhuo Wang, Xin Tang, Dawei Zhou, and Jinbing Cheng. 2022. "A Novel Two-Dimensional ZnSiP2 Monolayer as an Anode Material for K-Ion Batteries and NO2 Gas Sensing" Molecules 27, no. 19: 6726. https://doi.org/10.3390/molecules27196726

APA Style

Pu, C., Wang, Z., Tang, X., Zhou, D., & Cheng, J. (2022). A Novel Two-Dimensional ZnSiP2 Monolayer as an Anode Material for K-Ion Batteries and NO2 Gas Sensing. Molecules, 27(19), 6726. https://doi.org/10.3390/molecules27196726

Article Metrics

Back to TopTop