DFT Study of H2, H2O, and O2 Adsorption on Ni(111) Surface

被引：0

作者：

Yatsymyrskyi, Andrii, V ^{[1
]}

Ischenko, Elena, V ^{[1
]}

Gaidai, Snizhana, V ^{[1
]}

Dyachenko, Alla G. ^{[1
]}

Zakharova, Tetiana M. ^{[1
]}

Lisnyak, Vladyslav V. ^{[2
]}

机构：

[1] Taras Shevchenko Natl Univ Kyiv, Chem Fac, Dept Phys Chem, Kiev, Ukraine

[2] Taras Shevchenko Natl Univ Kyiv, Chem Fac, Dept Analyt Chem, Kiev, Ukraine

来源：

2020 IEEE 40TH INTERNATIONAL CONFERENCE ON ELECTRONICS AND NANOTECHNOLOGY (ELNANO) | 2020年

关键词：

adsorption; DFT; nickel; hydrogen; oxygen; water adsorption; CO2; NI; HYDROGEN; CHEMISORPTION; WATER;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Nickel sensor action for analytical detection of hydrogen and oxygen gases is dependent on the adsorption, dissociation, and diffusion of hydrogen and oxygen. These processes and water adsorption was studied by the density functional theory with model Ni(111) slabs. It was found that H atoms were absorbed only by voids in the fcc structure as the Ni surface was filled. The voids in the fcc sites were also preferred for the adsorption of oxygen atoms and oxygenhydrogen pairs. Two bridge adsorption forms of water were found in addition to the well-known, top-site adsorption form.

引用

页码：85 / 89

页数：5

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