【摘要】 二维过渡金属碳化物和氮化物（MXenes），因具有高效的吸附催化性能、较宽的光吸收范围和良好的导电性等优点，已成为具有广泛应用前景的明星材料。掺杂Ni原子的Nb₂C材料具有优异的光催化性能，为了探索Ni掺杂Nb₂C提高光催化性能的内在机制，基于密度泛函理论（DFT），研究了Nb₂C及其Ni功能化形式（即NiNb₂C）的电子结构性质及其对CO₂气体分子的吸附性能。结果表明，Nb单原子被Ni单原子取代，导致Ni原子周围的电荷密度增加和基底电荷密度的再分配，从而改善了光催化CO₂的电子环境，提高了对CO₂气体的光催化性能。更多还原

【Abstract】 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.更多还原