高等学校化学学报 ›› 2015, Vol. 36 ›› Issue (8): 1570-1575.doi: 10.7503/cjcu20150135

• 物理化学 • 上一篇    下一篇

氢气吸附的密度泛函理论方法的基准研究

孙小丽1, 霍瑞萍1, 步宇翔2, 李吉来1()   

  1. 1. 吉林大学理论化学研究所, 长春 130023
    2. 山东大学化学与化工学院, 济南 250100
  • 收稿日期:2015-02-06 出版日期:2015-08-10 发布日期:2015-07-17
  • 作者简介:联系人简介: 李吉来, 男, 博士, 副教授, 博士生导师, 主要从事金属有机催化反应机理、 绿色催化剂设计及理论方法研究. E-mail:jilai@jlu.edu.cn
  • 基金资助:
    国家“九七三”计划项目(批准号: 2012CB932800)、 国家自然科学基金(批准号: 21103064, 21473070)和中国博士后日常经费资助

Benchmark Studies of Density Functional Theory on the Hydrogen Adsorption

SUN Xiaoli1, HUO Ruiping1, BU Yuxiang2, LI Jilai1,*()   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
    2. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
  • Received:2015-02-06 Online:2015-08-10 Published:2015-07-17
  • Contact: LI Jilai E-mail:jilai@jlu.edu.cn
  • Supported by:
    † Supported by the National Basic Research Program of China(No.2012CB932800), the National Natural Science Foundation of China(Nos.21103064, 21473070) and Postdoctral Daily Expense of China

摘要:

采用密度泛函理论方法对氢气吸附进行了基准研究. 探讨了不同泛函方法, 范德华作用及基组大小在计算中对预测氢气吸附能的影响. 研究结果表明, 不同泛函预测吸附能给出的偏差很大, 范德华作用校正不容忽视; 基组和模型尺寸影响相对较小; 模型越大对基组依赖性越小; 选择小的模型可以通过选择较大基组弥补计算的误差.

关键词: 结合能, 吸附能, 密度泛函理论, 基准

Abstract:

A benchmark study of density functional theory(DFT) method was conducted on the adsorption energy of hydrogen. The effects of DFT methods, dispersion and the size of basis sets were explored on the prediction of adsorption energy. The results show that the adsorption energies predicted by different DFT methods varies considerably; the dispersion term can not be ignored; the basis set and model have minor contributions for the final energy refinement; larger models are more independent on the size of basis set, and larger basis set can make up the deficiency of smaller model. The method selection strategy will provide valuable clues for relevant studies.

Key words: Binding energy, Adsorption energy, Density functional theory, Benchmark

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