Hydrogen diffusion on (100), (111), (110) and (211) gold faces

被引：0
|
作者：
Dokhlikova, Nadezhda V. [1 ]
Grishin, Maxim V. [1 ]
Doronin, Sergey V. [1 ]
机构：
[1] NN Semenov Fed Res Ctr Chem Phys RAS, Dept Kinet & Catalysis, Kosygina St 4, Moscow 119991, Russia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2024年 / 124卷 / 01期
基金：
俄罗斯科学基金会;
关键词：
ELECTRONIC-STRUCTURE; SUBSURFACE HYDROGEN; SURFACE; TRANSITION; NANOPARTICLES; DISSOCIATION; ADSORPTION; OXIDATION; CATALYSTS; POINTS;
D O I：
10.1002/qua.27242
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Calculations showed that hydrogen adsorption into subsurface sites is most likely to occur on Au (110) and (211) faces. The presence of low-coordinated Au atoms on significantly reduces the barrier of subsurface adsorption of H. The barriers of H surface diffusion increase in the following Au series: (110) < (111) < (100) < (211). An analysis of the dependence of the surface diffusion barriers on the electronic structure of gold atoms on the respective faces revealed a U-shaped dependence of the centers of the s- and d-bands. This dependence is the result of the filling of the s- and d-bands on different faces of the gold. The results obtained suggest that it is possible to use band centers to determine surface diffusion barriers.
引用
收藏
页数：8
相关论文
共 50 条
  • [41] Density functional theory study of decalin dehydrogenation for hydrogen release on Pt(111) and Pt(211)
    Tuo, Yongxiao
    Yang, Liu
    Cheng, Hongye
    Yang, Minglei
    Zhu, Yi-An
    Li, Ping
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2018, 43 (42) : 19575 - 19588
  • [42] Adsorption and Vibration of Hydrogen Atom on Ni(111) Subsurface and Ni(211), (533) Stepped Surfaces
    Li Yanqiu
    Liu Shuping
    Hao Ce
    Wang Zexin
    Qiu Jieshan
    ACTA CHIMICA SINICA, 2009, 67 (23) : 2678 - 2684
  • [43] ELECTROCHEMISTRY OF PLATINUM SINGLE-CRYSTAL SURFACES .2. STRUCTURAL EFFECT ON FORMIC-ACID OXIDATION AND POISON FORMATION ON PT(111), (100) AND (110)
    MOTOO, S
    FURUYA, N
    JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1985, 184 (02): : 303 - 316
  • [44] Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211)
    Xu, Lang
    Bhandari, Saurabh
    Chen, Jiming
    Glasgow, Jonathan
    Mavrikakis, Manos
    TOPICS IN CATALYSIS, 2020, 63 (7-8) : 762 - 776
  • [45] Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO2 (110) Surfaces
    Iachella, Mathilde
    Le Bahers, Tangui
    Loffreda, David
    JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (07) : 3824 - 3837
  • [46] Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1x2): Energetic study
    Nave, Sven
    Tiwari, Ashwani Kumar
    Jackson, Bret
    JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (05)
  • [47] Effects of Alloying Element on Hydrogen Adsorption and Diffusion on α-Fe(110) Surfaces: First Principles Study
    Zhang, Luying
    Zhang, Qingzhe
    Jiang, Peng
    Liu, Ying
    Zhao, Chen
    Dong, Yuhang
    METALS, 2024, 14 (05)
  • [48] The First-principles Study of Hydrogen Adsorption and Diffusion on the Biaxial Strained Fe(110) Surface
    Li Shou-Ying
    Zhao Wei-Min
    Wang Yong
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39 (03) : 443 - 451
  • [49] Probing Enantioselectivity on Chirally Modified Cu(110), Cu(100), and Cu(111) Surfaces
    Cheong, Wai Yeng
    Huang, Ye
    Dangaria, Nikunj
    Gellman, Andrew J.
    LANGMUIR, 2010, 26 (21) : 16412 - 16423
  • [50] A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces
    Fallaque-Najar, Joel
    Morales-Gomero, Juan-Carlos
    Timon, Vicente
    SURFACE SCIENCE, 2019, 689
12345