Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces

Andrey A. Koverga; Stefan Frank; Marc T. M. Koper

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Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces

机译：电场对金表面CO和OH吸附及共吸附的影响的密度泛函理论研究

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A Density Functional Theory (DFT) study of CO and OH adsorption on Au(111) and Au(110) surfaces is presented. The analysis includes the effect of an external negative electric field on adsorption characteristics such as binding energies, binding geometries, charge distribution and vibrational frequencies, both on CO and OH individually and in co-adsorbed geometries. The minimal energy pathways for COOH formation from CO and OH co-adsorbed on Au(111) and Au(110) were also calculated. The ability of CO to enhance the adsorption of OH on gold is discussed in relation to the surface structure of gold and changes in the work function as induced by the adsorption of CO.

机译：提出了密度泛函理论（DFT）研究CO和OH在Au（111）和Au（110）表面上的吸附。分析包括外部负电场对吸附特性（如结合能，结合几何形状，电荷分布和振动频率）的影响，无论是对CO还是OH以及在共同吸附的几何形状中。还计算了由共吸附在Au（111）和Au（110）上的CO和OH形成COOH的最小能量途径。讨论了CO增强OH在金上的吸附能力与金的表面结构以及由CO吸附引起的功函数的变化有关。

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《Electrochimica Acta》 |2013年第null期|共10页
作者
Andrey A. Koverga; Stefan Frank; Marc T. M. Koper;
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正文语种 eng
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Density Functional Theory; Gold surface; Carbon monoxide adsorption; Hydroxide adsorption; Electric field effects;

机译：密度泛函理论;金表面;一氧化碳吸附;氢氧化物吸附;电场效应;

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1. Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces [J] . Andrey A. Koverga, Stefan Frank, Marc T. M. Koper Electrochimica Acta . 2013,第Null期

机译：电场对金表面CO和OH吸附及共吸附的影响的密度泛函理论研究
2. Density functional theory study of CO and hydrogen Co-adsorption on the Fe(111) surface [J] . Ma ZY, Huo CF, Liao XY, The journal of physical chemistry, C. Nanomaterials and interfaces . 2007,第11期

机译：Fe（111）表面上CO和氢共吸附的密度泛函理论研究
3. Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields [J] . Leung K, Rempe SB, Schultz PA, Journal of the American Chemical Society . 2006,第11期

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4. Density Functional Theory Study of the Alkali Metal Cation Adsorption on Pt(111), Pt(100), and Pt(110) Surfaces [C] . I. Matanovic, P. Atanassov, F. H. Garzon, Computational studies on battery and fuel cell materials . 2014

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6. Density Functional Theory and XPS Studies of the Adsorptionof Cyanide on Chalcopyrite Surfaces [O] . Qingmin Nie, Mengyu Wang, Tingsheng Qiu, 2020

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Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces

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