Journal Article Epublish
PubMed: 40787356 DOI: 10.1021/acsomega.5c04913
First-Principles Study of Adsorption of Reductive Gases (H 2, H 2S, NH 3) on a Transition Metal-Doped GaN Monolayer.
ACS Omega 10(30):33806-33813
Authors: Zebang Wu, Xun Liu, Hongqiang Zhu, Yi Yan, Lei Luo, Kaihui Yin, Yuanxia Yue, Ying Yang, Qing Feng
Affiliations
- College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China.
- The Andrew and Erna Viterbi School of Engineering, University of Southern California, Los Angeles, California 90089, United States.
- The Civil and Commercial Law School Southwest University of Political Science and Law, Chongqing 401120, China.
Abstract
This paper studies the adsorption energy, differential charge density, work function, energy band, density of states, optical properties, and recovery time of intrinsic GaN and transition metal Ni-doped GaN in adsorbing reducing gases H 2, H 2S, and NH 3 based on the first principles. The results show that the adsorption of H 2, H 2S, and NH 3 on the intrinsic GaN surface all belongs to physical adsorption. The adsorption of the three gases by Ni-doped GaN is all chemical adsorption, and the adsorption energies are -0.94, -1.45, and -1.41 eV, respectively, making the adsorption more stable. Ni doping enhances the charge transfer between the GaN surface and the gas, reducing the work function and bandgap width of the adsorption system. The maximum absorption coefficient of the doped system in the visible-light range is approximately 30% higher than that of the intrinsic GaN. The recovery times of Ni-doped GaN adsorbing H 2, H 2S, and NH 3 can be adjusted to 5.2, 3.4, and 7.2 s, respectively, by controlling the temperature. This study provides theoretical support for the detection and sensing of H 2, H 2S, and NH 3 gases based on GaN substrates.
MeSH
Recycling, Work