Two?dimensional transition metal carbides and nitrides (MXenes) have become a high?profile material with a wide range of application prospects due to their efficient adsorption and catalytic properties,wide optical absorption range,and excellent conductivity.Ni?doped Nb2C material has positive photocatalytic properties.To explore the intrinsic mechanism of photocatalytic property improvement by Ni?doped Nb2C,the electronic structure properties of Nb2C and its Ni?functionalized form(i.e.,Ni?Nb2C) and their adsorption properties for CO2 gas molecule by using the density functional theory (DFT) were investigated.The results show that the replacement of an Nb atom by a Ni atom makes the charge density around the Ni atom increase and further results in a redistribution of the charge density of the substrate,which leads to an improved electronic environment for catalyzing CO2 and improves the photocatalytic property for CO2.