Adsorption properties of HCN, NO, and NH₃ on transition metal-doped AA-stacked bilayer graphene: first principle study

Abstract

In this study, the adsorption and sensing properties of pristine bilayer graphene and Pd-, Ni-, Cu-, and Zn-doped bilayer graphene for HCN, NO, and NH₃ were investigated by density functional theory (DFT) calculations. The adsorption energies of HCN, NO, and NH₃ on pristine bilayer graphene were – 0.241, – 0.045, and – 2.99 eV, respectively, whereas the adsorption energies of the transition metal-doped bilayer graphene, which possessed stronger adsorption energies and chemical adsorption capacities, were all greater than 0.5 eV. Among the studied systems, HCN/Ni-BG, HCN/Zn-BG, NO/Pd-BG, and NO/Ni-BG exhibited high electro-sensitivity, high charge transfer, and strong orbital hybridisation. The HCN/Zn-BG and NO/Pd-BG adsorption systems exhibited fast responses and recovery times at certain temperatures. Furthermore, the adsorption energy could be modulated by applying an electric field to improve the gas-sensitive performance.

GRAPHICAL ABSTRACT

KEYWORDS:

• Bilayer graphene
• density functional theory
• electric field

Acknowledgements

This study did not receive any specific grants from funding agencies in the public, commercial, or non-profit sectors.

CRediT authorship contribution statement

All the authors contributed to the conception and design of this study. Material preparation and data collection were done by Weiyao Yu and Jiaming Zhao. The first draft of the original manuscript was written by Pengcheng Zhu and Yongliang Zhu, and all authors commented on the previous versions of the original manuscript. All authors have read and approved the final manuscript. All authors have agreed to the manuscript submission, and confirm that the work has not been submitted simultaneously to another journal for consideration. The authors declare no conflicts of interest.

Disclosure statement

The authors declare that they have no known competing financial interests or personal relationships that could have influenced the work reported in this study.