▎ 摘　　要

NOVELTY - The method involves using modeling software studio to establish an intrinsic graphene atom model. The intrinsic graphene is doped to establish a doped graphene system model. A gas molecular model is established. Geometric optimization is performed to the graphene system and the gas molecule. A planar wave pseudo-potential method is utilized to combine with a DFT-D method of Grimme and a DSPP method to absorb adsorption parameter before and after doping graphene. The doped metal element doped is graphene, gold, copper, nickel, silver, zinc, platinum, tungsten, molybdenum, titanium, chromium, and cobalt. The gas molecular model is harmful gas Ammonia (NH3), Cyanogen chloride (CNCl). and sand USE - Method for performing gas adsorption simulation of graphene composite material. ADVANTAGE - The method opens the band gap of the graphite by introducing doping, adsorption atom or introducing defect, which can improve the adsorbent graphene of the gas. The method can absorb different gas to simulate and calculate different graphene, so as to obtain the adsorptive structure, energy band, state density and charge transfer performance parameters, evaluating the material performance by comparing parameters of different doped system adsorbents gas, providing reference and reference for the actual design of high performance graphene gas sensor. DESCRIPTION OF DRAWING(S) - The drawing shows a schematic representation of the gas adsorption simulation method.