The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration

Abstract In the present work, we investigate the activity of defective graphene catalyze acetylene hydration reaction via density functional theory calculations at M062X/cc‐pVDZ level. We calculated Fukui function in order to predict the adsorption sites and reaction sites. The adsorption ability of C 2 H 2 and H 2 O on three kinds of defective graphene (single vacancy defective graphene [SVG], double vacancy defective graphene [DVG] and Stone–Wales defective graphene [SWDG]) were all enhanced compared with pure perfective graphene (PG), indicating the key role of defects. In addition, the adsorption strength of the two adsorbates decreased followed by the order of SVG > DVG > SWDG, and the strength of C 2 H 2 is tougher than H 2 O adsorbed on SVG and DVG, while opposite in SWDG. We calculated Mayer bond order of the reaction process, which help us to confirm the bonding between the atoms in the reaction process and better understood the reaction mechanism. The rate‐limiting step of all the three pathways possess was H 2 O dissociation. SVG possessed the lowest activation barrier of 40.44 kcal/mol, lower than DVG and SWDG. Thus, the significant catalytic contribution of graphene defects for acetylene hydration reaction should not be ignored. As a novel non‐metallic catalyst, SVG may have research value in hydration of acetylene.