期刊论文

Jia, PF

英文

Inorganic Chemistry Communications

1387-7003

2023

157

111447

10.1016/j.inoche.2023.111447

This work is supposed by National Natural Science Foundation of China (Grant No. 61906160), Natural Science Foundation of Hubei Province (Grant No. 2022CFB941) and Sichuan Science and Technology Program (Grant No. 2022NSFSC1632). CRediT authorship contribution statement Mingxiang Wang: Investigation, Data curation, Formal analysis, Writing – original draft. Dachang Chen: Conceptualization, Validation. Pengfei Jia: Writing – review & editing, Supervision, acquisition.

本校为其他机构

The adsorption and sensing abilities of air decomposition components such as CO, NO, and NO2 on a Cr-graphene monolayer were investigated using the first principles of density functional theory. Firstly, three possible doping points of Cr atoms on the surface of graphene were studied, and the most stable Cr-graphene monolayer was obtained through modeling and computational analysis. Then, various adsorption structures were constructed and optimized based on the model. The most stable adsorption structure of Cr-graphene monolayer for the three c...