First principles studies of adsorption of H 2 S on vacancy defected and transition metal-doped phosphorene-graphene heterostructures

AbstractThe adsorption stability, geometry, and electronic and magnetic properties of H2S adsorbed on pristine, vacancy defected, and transition metal (TM)-doped phosphorene-graphene (PG) heterostructures were calculated using density functional theory. In pristine and vacancy defected PG systems, the interaction between H2S and the heterostructure was weak, and the mechanism was physical adsorption. After TM-doping (Ti, V, Cr, Mn, Co, and Ni), the strong orbital hybridisation between the dopant and H2S significantly enhanced the interaction between H2S and the doped heterostructures, and the physisorption mechanism of H2S changed to chemical adsorption. The adsorption energy and desorption time of H2S molecules on Mn-doped PG heterostructures was suitable, which can be applied as sensors to detect H2S gas. The density of states of Cr- and Mn-doped PG heterostructures exhibited asymmetric electron spin states, indicating the existence of magnetic moments. Thus, introducing defects and TM dopants on PG heterostructures can improve H2S sensitivity, providing a theoretical basis for developing gas detection sensors.KEYWORDS: Phosphorene-graphene heterostructuresensorDFTtransition-metal dopant Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work is supported by National Natural Science Foundation of China (NSFC, Grant Nos. 61874160 and 11604080), Key Science Foundation of Higher Education of Henan (22A140005), Natural Science Foundation of Henan (grant number 202300410125), Program for Innovative Research Team (in Science and Technology) in University of Henan Province (22IRTSTHN012), and the Student Research Training Program of School of Physics and Engineering (grant number WLSRTP202201).