▎ 摘　　要

Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G-O, G-OH, and G-O-OH) have been used to detect hydrogen selenide (H2Se), hydrogen telluride (H2Te), and phosphine (PH3) molecules based on Atomistic ToolKit Virtual NanoLab (ATK-VNL) package. The adsorption energy (E-ads), adsorption distance (D), charge transfer (Delta Q), density of states (DOS), and band structure have been investigated to confirm the adsorption of H2Se, H2Te, and PH3 on the surface of G, G-O, G-OH, and G-O-OH systems. The results of G revealed highest E-ads for the case of H2Te with -0.143 eV. After the functionalization of G surface, the adsorption parameters reflected an improvement due to the presence of the functional groups. Particularly, the highest adsorption energy was found between G-O system and H2Se gas with E-ads of -0.319 eV. The smallest adsorption distance was found between G-OH system and H2Se gas. The highest charge transfer was found for the case of H2Se gas adsorbed on G-O-OH system. By thorough comparison of the adsorption energy, adsorption distance, and charge transfer between G, G-O, G-OH, and G-O-OH systems and the three gases, G-O-OH system can be considered as a potential sensor for H2Se gas. (C) 2020 The Author(s). Published by Elsevier B.V.