Tuning the catalytic activity of Ag-Pd alloy cluster for hydrogen dissociation by controlling the Pd ratio

被引：12
|
作者：
Zhang, Yanxing [1 ]
Yang, Zongxian [1 ]
机构：
[1] Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Henan, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1071卷
基金：
中国国家自然科学基金;
关键词：
Nanocluster; H-2; dissociation; AgPd catalyst; TOTAL-ENERGY CALCULATIONS; MULTIPLE H-2-MOLECULES; ADSORPTION; H-2; ACTIVATION;
D O I：
10.1016/j.comptc.2015.08.011
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：
The global minima of the PdnAg(8-n) clusters are determined based on the particle swarm optimization algorithm, merging density functional theory calculations. It is found that the HOMO-LUMO gap of the PdnAg(8-n) clusters can be controlled from 0.06 to 0.91 eV by turning the Pd ratio. The activity of the optimized PdnAg(8-n) clusters towards H-2 adsorption and dissociation at low coverage are studied. We propose that the Pd5Ag3 is a proper candidate for H-2 dissociation with the lowest Pd usage. We also find that the Pd2Ag6 can serve as a promising candidate for H-2 storage, because it has the largest compositional stability and is the most efficient cluster for H-2 adsorption and disfavored for H-2 dissociation. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：39 / 45
页数：7
相关论文
共 29 条
  • [21] CO and C3H6 poisoning of hydrogen permeation across Pd77Ag23 alloy membranes: A comparative study with pure palladium
    Easa, Justin
    Yan, Chang
    Schneider, William F.
    O'Brien, Casey P.
    CHEMICAL ENGINEERING JOURNAL, 2022, 430
  • [22] DFT studies on catalytic properties of isolated and carbon nanotube supported Pd9 cluster-I: adsorption, fragmentation and diffusion of hydrogen
    D'Anna, Vincenza
    Duca, Dario
    Ferrante, Francesco
    La Manna, Gianfranco
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (20) : 4077 - 4083
  • [23] Hydrogen dissociation and diffusion on transition metal (= Ti, Zr, V, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag)-doped Mg(0001) surfaces
    Pozzo, M.
    Alfe, D.
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2009, 34 (04) : 1922 - 1930
  • [24] Reactivity of Transition Metals (Pd, Pt, Cu, Ag, Au) toward Molecular Hydrogen Dissociation: Extended Surfaces versus Particles Supported on TiC(001) or Small Is Not Always Better and Large Is Not Always Bad
    Gomez, Tatiana
    Florez, Elizabeth
    Rodriguez, Jose A.
    Illas, Francesc
    JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (23) : 11666 - 11672
  • [25] H2-D2 Exchange Activity and Electronic Structure of Ag x Pd1-x Alloy Catalysts Spanning Composition Space
    Golio, Nicholas
    Sen, Irem
    Yu, Xiaoxiao
    Kondratyuk, Petro
    Gellman, Andrew J.
    ACS CATALYSIS, 2024, 14 (14): : 11014 - 11025
  • [26] Hydrogen adsorption and absorption on a Pd-Ag alloy surface studied using in-situ X-ray photoelectron spectroscopy under ultrahigh vacuum and ambient pressure
    Tang, Jiayi
    Yamamoto, Susumu
    Koitaya, Takanori
    Yoshikura, Yuki
    Mukai, Kozo
    Yoshimoto, Shinya
    Matsuda, Iwao
    Yoshinobu, Jun
    APPLIED SURFACE SCIENCE, 2019, 463 : 1161 - 1167
  • [27] Carbon Monoxide and Propylene Catalytic Oxidation Activity of Noble Metals (M = Pt, Pd, Ag, and Au) Loaded on the Surface of Ce0.875Zr0.125O2 (110)
    Zhang, Chenxi
    Cao, Xuesong
    Guo, Lili
    Fang, Zhihao
    Feng, Di
    Sun, Xiaomin
    CATALYSTS, 2023, 13 (12)
  • [28] Reconstruction and catalytic activity of hybrid Pd(100)/(111) monolayer on γ-Al2O3(100) in CH4, H2O, and O2 dissociation
    Rybakov, A. A.
    Todorova, S.
    Trubnikov, D. N.
    Larin, A., V
    DALTON TRANSACTIONS, 2021, 50 (25) : 8863 - 8876
  • [29] C2H2 semi-hydrogenation over Pdn/TiO2 and PdnCO/TiO2 catalysts: Probing into the roles of Pd cluster size and pre-adsorbed CO in tuning catalytic performance
    Shao, Xiuxiu
    Guo, Xinyi
    Shi, Xiufeng
    Wang, Baojun
    Fan, Maohong
    Zhang, Riguang
    FUEL, 2024, 358
123