Nb2C及Ni功能化材料光催化性能的第一性原理研究

First⁃Principle Studies on the Photocatalytic Properties of Nb2C and Ni⁃Functionalized Materials

赵思魏 付钢 甄文清 杨丽

Siwei Zhao Gang Fu Wenqing Zhen Li Yang

哈尔滨工业大学 化工与化学学院，黑龙江 哈尔滨 150001

School of Chemistry and Chemical Engineering，Harbin Institute of Technology，Harbin Heilongjiang 150001，China

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Ni?Nb2C）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。

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.

国家自然科学基金项目(51536002)

10.3969/j.issn.1006-396X.2022.05.005