石油化工高等学校学报 ›› 2022, Vol. 35 ›› Issue (5): 46-53.DOI: 10.3969/j.issn.1006-396X.2022.05.005

• 研究与开发 • 上一篇    下一篇

Nb2C及Ni功能化材料光催化性能的第一性原理研究

赵思魏(), 付钢, 甄文清, 杨丽()   

  1. 哈尔滨工业大学 化工与化学学院,黑龙江 哈尔滨 150001
  • 收稿日期:2022-07-08 修回日期:2022-10-09 出版日期:2022-10-25 发布日期:2022-11-22
  • 通讯作者: 杨丽
  • 作者简介:赵思魏(1992⁃),女,博士研究生,从事理论与计算化学方面的研究;E⁃mail:2530855312@qq.com
  • 基金资助:
    国家自然科学基金项目(51536002)

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

Siwei Zhao(), Gang Fu, Wenqing Zhen, Li Yang()   

  1. School of Chemistry and Chemical Engineering,Harbin Institute of Technology,Harbin Heilongjiang 150001,China
  • Received:2022-07-08 Revised:2022-10-09 Published:2022-10-25 Online:2022-11-22
  • Contact: Li Yang

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。

关键词: Nb2C, MXenes, 电子结构, 第一性原理, 气体吸附

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.

Key words: Nb2C, MXenes, Electronic structure, First?principle, Gas adsorption

中图分类号: 

引用本文

赵思魏, 付钢, 甄文清, 杨丽. Nb2C及Ni功能化材料光催化性能的第一性原理研究[J]. 石油化工高等学校学报, 2022, 35(5): 46-53.

Siwei Zhao, Gang Fu, Wenqing Zhen, Li Yang. First⁃Principle Studies on the Photocatalytic Properties of Nb2C and Ni⁃Functionalized Materials[J]. Journal of Petrochemical Universities, 2022, 35(5): 46-53.

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