Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation | Zendy

Shiyan Wang | Zendy; Xilin Zhang | Zendy; Dengsong Zhang | Zendy; Jianjun Mao | Zendy; Zongxian Yang | Zendy

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Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Author(s) -

Shiyan Wang,

Xilin Zhang,

Dengsong Zhang,

Jianjun Mao,

Zongxian Yang

Publication year - 2017

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4978267

Subject(s) - dissociation (chemistry) , catalysis , nanomaterial based catalyst , density functional theory , noble metal , adsorption , ab initio quantum chemistry methods , materials science , carbide , ab initio , chemistry , analytical chemistry (journal) , computational chemistry , molecule , metallurgy , organic chemistry

The adsorption and dissociation of O2 on the M4 (M=Au, Pd, Pt) clusters supported on HfC(001) (Hafnium Carbide) are investigated using ab initio density functional theory calculations. The geometric and electronic structures are analyzed in detail. It is found that the dissociation barriers of O2 on Au4/HfC(001) (0.26 eV), Pd4/HfC(001) (0.49 eV) and Pt4/HfC(001) (0.09 eV) are much smaller than those on the clean surfaces of HfC(001) (1.60 eV), Au(111) (1.37 eV), Pd(111) (1.0 and 0.91 eV) and Pt(111) (0.27–0.7 eV), respectively. The low dissociation barriers imply that the Pt4/HfC(001) exhibits the highest catalytic activity for O2 dissociation, and the Au4/HfC(001) and Pd4/HfC(001) may also be possible substitutes with lower cost for the current Pt/C catalyst for O2 dissociation. The present study is conductive to designing new efficient noble metal catalyst using HfC support for efficiently promoting O2 dissociation

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