密度泛函理论在二维气敏材料设计中的应用进展  

Advances in the application of density functional theory to the design of two-dimensional gas-sensitive materials

作　　者：张超[1] 韩梦洁 许开春 郑子晨 何孝曦 吴凯迪 ZHANG Chao;HAN Mengjie;XU Kaichun;ZHENG Zichen;HE Xiaoxi;WU Kaidi(School of Mechanical Engineering,Yangzhou University,Yangzhou 225127,China)

机构地区：[1]扬州大学机械工程学院,江苏扬州225127

出　　处：《扬州大学学报(自然科学版)》2025年第1期1-16,34,共17页Journal of Yangzhou University:Natural Science Edition

基　　金：江苏省杰出青年基金资助项目(BK20211548);扬州市科技计划资助项目(YZ2023246);扬州大学“青蓝工程”优秀教学团队。

摘　　要：密度泛函理论作为一种有效的计算方法,能够分析和优化二维气敏材料的性能,推动气体传感器材料的发展。二维材料,如石墨烯、二维过渡金属硫化物、过渡金属碳/氮化物(MXenes)、磷化砷等,具有比表面积大、活性位点多和室温检测能力强等特点,是小分子气体传感器的理想气敏材料。密度泛函理论计算,可以指导气敏材料设计与优化,加速实验流程,提升高性能气敏材料研发效率。本文综述了密度泛函理论在二维气敏材料设计领域的研究进展,重点分析多种二维气敏材料的吸附能和电荷转移等电子结构参数,确定吸附类型和气敏性能,总结密度泛函理论在指导二维气敏材料设计和传感机理分析等方面存在的机遇和挑战,为二维材料气敏研究提供方向。Density functional theory,as an effective calculation method,can analyze and optimize the performance of two-dimensional gas-sensitive materials and promote the development of gas sensor materials.Two-dimensional materials,such as graphene,two-dimensional transition metal sulfides,MXenes(transition metal carbides,nitrides),arsenic phosphide,etc.,have the characteristics of large specific surface area,multiple active sites and strong room temperature detection ability,and are ideal gas-sensitive materials for small molecule gas sensors.Density functional theory calculations can guide the design and optimization of gas-sensitive materials,accelerate the experimental process,and improve the efficiency of high-performance gas-sensitive material research.This article reviews the research progress of density functional theory in the design of twodimensional gas-sensitive materials,focusing on the analysis of electronic structure parameters such as adsorption energy and charge transfer of various two-dimensional gas-sensitive materials,determining the adsorption types and gas-sensitive properties,and summarizing the opportunities and challenges of density functional theory in guiding the design of two-dimensional gas-sensitive materials and the analysis of sensing mechanisms,providing direction for the gas-sensitive research of two-dimensional materials.

关 键 词：二维材料 气体传感器 密度泛函理论 研究进展 

分 类 号：TB34[一般工业技术—材料科学与工程]