▎ 摘　　要

In C1 chemistry, flat nano-carbon as catalyst support has become more and more considerable for base materials. In various processes involved with C1 molecules and carbon-based solids, the adsorption behavior of C1 molecule and flat nano-carbon is one of the key steps. However, the nature of interaction between C1 molecules and flat nano-carbon is still unclear, in particularly from direct picture and quantitative description views. This work systematically demonstrated the interaction mechanism between C1 molecules (CO, CO2, CH4, CH3OH, HCHO, HCOOH) and graphyne/graphene based on density functional theory calculations. Various adsorption conformations of C1 molecules and different interaction sites on the surface of graphyne/graphene were investigated and the stable structure characteristics of C1 molecules adsorbed were predominantly demonstrated. Based on energy decomposition analysis, the interaction between C1 molecules and graphene/graphene was revealed. RDG analysis was adopted to visually describe interaction area, type and intensity between C1 molecules and graphene/graphene. The electron density illustrated the charge transfer of the interaction. This work revealed the nature of interactive mechanism of C1 molecules on the surface of graphyne/graphene, which would provide theoretical basis for application of graphyne/graphene in fields of gas separation, detection and catalysis.