金属二聚体和氮共掺杂石墨烯(Gra)M_(2)N_(6)-Gra(M=Cr-Cu)的NO_(2)吸附特性理论研究  

Theoretical study of NO_(2) adsorption on the metal dimer and nitrogen co-doped graphene(Gra)M_(2)N_(6)-Gra(M=Cr-Cu)

作　　者：张展博 余娇 魏亚茹 张轩 靳鑫 张子音 杨保成[1] 张雷雷 ZHANG Zhan-Bo;YU Jiao;WEI Ya-Ru;ZHANG Xuan;JIN Xin;ZHANG Zi-Yin;YANG Bao-Cheng;ZHANG Lei-Lei(Institute of Nano-Structured Functional Materials,Huanghe Science and Technology College,Zhengzhou 450063,China)

机构地区：[1]黄河科技学院纳米功能材料研究所,郑州450063

出　　处：《原子与分子物理学报》2025年第5期35-42,共8页Journal of Atomic and Molecular Physics

基　　金：2023年黄河科技学院大学生创新创业训练计划项目(2023xscxcy047);河南省研究生教育改革与质量提升工程项目(YJS2022JD50);黄河科技学院博士科研启动项目(02032408)。

摘　　要：NO_(2)是空气污染物的主要成分之一,设计和开发高效的气敏传感器对NO_(2)进行检测具有重要意义.本工作利用基于密度泛函理论(DFT)的第一性原理计算方法对不同过渡金属原子形成的金属二聚体和氮共掺杂石墨烯(Gra)M_(2)N_(6)-Gra(M=Cr-Cu)的NO_(2)吸附特性进行了研究.结果表明,NO_(2)分子与M_(2)N_(6)-Gra之间均存在明显的化学吸附作用.其中,Ni_(2)N_(6)-Gra和Cu_(2)N_(6)-Gra体系具备较为适中的恢复时间(分别约为5秒和14分钟),这意味着这两个体系是开发新型NO_(2)气敏材料的潜在候选者.其它体系(M_(2)N_(6)-Gra,M=Cr-Co)强的吸附作用导致恢复时间过长,从而使得它们不适合作为NO_(2)气敏材料.这一研究不仅有望为设计和开发性能优异的新型NO_(2)气敏材料提供有益理论指导,还将有益于人们深入认识M_(2)N_(6)-Gra材料的NO_(2)电催化合成NO或NH 3性能.NO_(2) is one of the main components of air pollutants,thus it is of great significance to design and develop efficient gas sensor to detect NO_(2).In this work,the adsorption properties of NO_(2) on the metal dimers and nitrogen co-doped graphene(Gra)M_(2)N_(6)-Gra(M=Cr-Cu)were investigated using the first principles calculation method based on density functional theory(DFT).The results show that there is an obvious chemisorption interaction between NO_(2) and M_(2)N_(6)-Gra.The Ni_(2)N_(6)-Gra and Cu_(2)N_(6)-Gra systems have moderate recovery times(about 5 seconds and 14 minutes,respectively),which implies that these two systems are potential candidates for the development of novel NO_(2)gas-sensitive materials.The strong adsorption of NO_(2) on other systems(M_(2)N_(6)-Gra,M=Cr-Co)leads to a long recovery time,which makes them unsuitable as NO_(2) gas-sensitive materials.This research is not only expected to provide useful theoretical guidance for the design and development of novel NO_(2) gas-sensitive materials with excellent properties,but also beneficial to researchers in-depth understanding the electroreduction of NO_(2)to NO or NH 3 in M_(2)N_(6)-Gra.

关 键 词：M_(2)N_(6)-Gra NO_(2)吸附 密度泛函理论 

分 类 号：O647.31[理学—物理化学]