物理化学学报 >> 2015, Vol. 31 >> Issue (2): 369-376.doi: 10.3866/PKU.WHXB201412121

催化和表面科学 上一篇    下一篇

二维Ti2C与Ti3C2表面OH、O、F、Au的吸附活性

杨建辉1, 张绍政1, 计嘉琳2, 韦世豪3   

  1. 1. 衢州学院教师教育学院, 浙江 衢州 324000;
    2. 衢州学院化学与材料工程学院, 浙江 衢州 324000;
    3. 宁波大学理学院微电子科学与工程系, 浙江 宁波 315211
  • 收稿日期:2014-10-17 修回日期:2014-12-12 发布日期:2015-01-26
  • 通讯作者: 杨建辉 E-mail:jianhuiyoung@gmail.com
  • 基金资助:

    国家自然科学基金(11347138)和衢州学院人才基金(BSYJ201311)资助项目

Adsorption Activities of O, OH, F and Au on Two-Dimensional Ti2C and Ti3C2 Surfaces

YANG Jian-Hui1, ZHANG Shao-Zheng1, JI Jia-Lin2, WEI Shi-Hao3   

  1. 1. College of Teacher Education, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
    2. College of Chemical and Material Engineering, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
    3. Department of Microelectronic Science and Engineering, Faculty of Science, Ningbo University, Ningbo 315211, Zhejiang Province, P. R. China
  • Received:2014-10-17 Revised:2014-12-12 Published:2015-01-26
  • Contact: YANG Jian-Hui E-mail:jianhuiyoung@gmail.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (11347138) and Talent Training Funds of Quzhou University, China (BSYJ201311).

摘要:

较高的比表面积与稳定性使得二维Ti2C与Ti3C2结构在贵金属催化剂载体、锂离子电池、储氢材料等领域具有重要的应用前景. 研究Ti2C、Ti3C2的表面吸附活性有助于认识其表面特征. 第一性原理计算研究显示:Ti2C与Ti3C2对O、OH、F具有较强的吸附活性. 通过比较Ti2C、Ti3C2、Ti(001)、TiC(001)的表面电子结构, 我们发现Ti2C与Ti3C2较强的表面吸附活性来自于表面Ti 原子未极化的3d轨道. 这使得Ti2C、Ti3C2表面通常覆盖有O、F、OH. 吸附了O、OH基团的Ti2C与Ti3C2结构(Ti2CO2-2x(OH)2x、Ti3C2O2-2x(OH)2x)对Au原子的吸附能随OH比例的增大而增大.

关键词: 二维结构, 第一性原理, Ti2C, 吸附

Abstract:

Two-dimensional Ti2C and Ti3C2 structures are highly stable and have high specific surface areas, and therefore represent promising materials with potential applications as carriers in transition metal catalysis, Li-ion batteries, and hydrogen storage devices. It was envisaged that investigating the surface adsorption activities of Ti2C and Ti3C2 would provide useful information about their surface properties. The results of a firstprinciples study showed that the adsorption energies of OH, O, and F on Ti2C and Ti3C2 surfaces were quite high. By comparing the electronic properties of Ti2C, Ti3C2, Ti(001), and TiC(001), we found that the un-polarized Ti- 3d orbitals were responsible for the high surface adsorption activities of these materials. The high surface adsorption activities of the Ti2C and Ti3C2 materials caused them to be terminated with O, F, and OH surface groups. The surface adsorption energies of the Au particles on the Ti2CO2-2x(OH)2x and Ti3C2O2-2x(OH)2x) surfaces increase as the ratio of OH increased.

Key words: Two-dimensional structure, First-principles, Ti2C, Adsorption

MSC2000: 

  • O647