▎ 摘　　要

W-doped graphene and its selective gas adsorption/sensing performance are studied through first-principles density functional theory (DFT) calculations. A single W atom is stably anchored into the graphene plane with a high binding energy of -9.325 eV. The W-doped graphene interacts more strongly with H-2 compared to NH3, CH4, CO, SO2 or H2S. The H-2 adsorption system also has a higher adsorption energy of -1.035 eV. Furthermore, the W-doped graphene exhibits the highest sensor response to H-2 with the largest number of transferred charges and the biggest change in the band gap. A negative electric field improves the interaction between the H-2 and the W-doped graphene by increasing the adsorption energy and promoting charge transfer. However, the adsorption of the H-2 is significantly weakened upon the application of a positive electric field; the adsorbed H-2 is easily desorbed from the W-doped graphene with a modulated recovery time as short as -4.099 s at room temperature (300 K) upon a +0.4 V angstrom(-1) increase in the electric field. These results reveal that the W-doped graphene has promising selective and tunable H-2 adsorption/sensing performance upon the application of external electric fields. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.