A DFT study of enhancement of H2O activation in vibrational excitation

被引：2

作者：

Qian, Chaoyi ^{[1
]}

Wang, Yanbiao ^{[1
,2
]}

Wang, Zhiping ^{[1
]}

机构：

[1] Wuxi Inst Technol, Dept Fundamental Courses, Wuxi 214121, Jiangsu, Peoples R China

[2] Southeast Univ, Dept Phys, Nanjing 211189, Peoples R China

来源：

INORGANICA CHIMICA ACTA | 2021年 / 514卷

基金：

中国国家自然科学基金;

关键词：

Descriptor; H2O dissociation; Alloy catalyst; Vibrational mode; d-band center; TRANSITION-METAL SURFACES; CU-N; WATER; ADSORPTION; CATALYSTS; DECOMPOSITION; HYDROGENATION; DISSOCIATION; CU(111);

D O I：

10.1016/j.ica.2020.119980

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Despite significant progress made, there is still a lack of insights into the reactivity of H2O on metal catalysts, in particular effect of vibrational modes of H2O in reaction. Here we report, to the best of our knowledge, the first ab-initio study on the correlation between activation of H2O and shift of infrared vibrational spectra on the CuPd alloy model system. The results revealed that alloying effect plays an important role in promoting H2O dissociation. The interaction between H2O and catalysts primarily originates from d-states. It is a promising descriptor of H2O activation that the red-shift of center of stretching modes of H2O adsorbed.

引用

页数：6

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