期刊论文

Jia, PF

英文

Materials Today Chemistry

2468-5194

2025

44

102583

10.1016/j.mtchem.2025.102583

CRediT authorship contribution statement Qingbin Zeng: Writing – original draft, Visualization, Software, Methodology, Conceptualization. Mingxiang Wang: Investigation, Formal analysis. Yiyi Zhang: Supervision. Jiefeng Liu: Investigation. Min Xu: Resources. Dachang Chen: Resources. Pengfei Jia: Writing – review & editing, Supervision, acquisition. 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 ).

本校为其他机构

Rapid advances in 2D materials and elemental doping technologies have developed a wide range of potential sensor materials for detecting gases. However, the challenge is to explore possible material combinations efficiently. While first-principles calculations can accurately predict molecular-scale properties and guide experimental material design, they are too computationally expensive to evaluate all possible transition metal-doped 2D materials. Data-based machine learning methods bring a new approach to this dilemma. In our work, for the exp...