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

共 50 条

[21] Decomposition of H2O on clean and oxygen-covered Au (100) surface: A DFT study [J].

Jiang, Zhao ;

Li, Mengmeng ;

Yan, Ting ;

Fang, Tao .

APPLIED SURFACE SCIENCE, 2014, 315 :16-21

[22] Prediction of metallic nanotube reactivity for H2O activation [J].

Fajin, Jose L. C. ;

Cordeiro, M. Natalia D. S. ;

Gomes, Jose R. B. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (29) :19188-19195

[23] Electronic excitation of H2O by positron impact [J].

Arretche, Felipe ;

Barp, Marcos V. ;

Seidel, Eliton Popovicz ;

Tenfen, Wagner .

EUROPEAN PHYSICAL JOURNAL D, 2020, 74 (01)

[24] Rotational excitation of highly excited H2O by H2 [J].

Zoltowski, Michal ;

Lique, Francois ;

Karska, Agata ;

Zuchowski, Piotr S. .

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2021, 502 (04) :5356-5361

[25] Insights into the oxidation mechanism of millerite exposed to O2 and H2O using DFT study [J].

Xiong, Xiaolu ;

Li, Guangshi ;

Zhu, Kai ;

Chen, Sha ;

Li, Shenggang ;

Tao, Wen ;

Xu, Qian ;

Cheng, Hongwei ;

Zou, Xingli ;

Lu, Xionggang .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1205

[26] Density functional study of H2O adsorption and dissociation on WC(0001) [J].

Zheng, Wanfang ;

Chen, Litao ;

Ma, Chun'an .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1039 :75-80

[27] DFT Study of adsorption and diffusion of H2O and related species on Cu(100) surfaces [J].

Gomez, Elizabeth del, V ;

Amaya-Roncancio, Sebastian ;

Avalle, Lucia B. ;

Cecilia Gimenez, M. .

SURFACE SCIENCE, 2021, 714

[28] Mechanisms for H2O Decomposition on the Si(111)-7 x 7 Surface: A DFT Cluster Model Study [J].

Peng, Xinyu ;

Wang, Xueye ;

Liu, Liming ;

Wang, Yanling ;

Tan, Yuanqiang .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (06) :1197-1205

[29] DFT Study of Ceric Subgroup Ln(H2O)93+ Aqua Ions [J].

Buzko, Vladimir ;

Sukhno, Igor ;

Polushin, Alexey ;

Kashaev, Denis .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 111 (11) :2705-2711

[30] A DFT study of H2O dissociation on metal-precovered Fe (100) surface [J].

Zhang, Chuan-Hui ;

Chen, Bao ;

Sun, Dong-Bai .

SURFACE AND INTERFACE ANALYSIS, 2018, 50 (04) :420-429

← 1 2 3 4 5 →