Hydrogen Cycle on CeCh (111) Surfaces: Density Functional Theory Calculations

Matthew B. Watkins; Adam S. Foster; Alexander L. Shluger

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Hydrogen Cycle on CeCh (111) Surfaces: Density Functional Theory Calculations

机译：CeCh（111）表面上的氢循环：密度泛函理论计算

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We studied the interaction of perfect and lightly reduced ceria (111) surfaces with hydrogen and water molecules using density functional calculations implementing the generalized gradient approximation (GGA) and on-site Coulomb interactions (GGA+U). We predicted the relative surface energies at different states of reduction and in the presence of water, allowing insight into surface processes under a variety of conditions. Several unusual properties of the ceria surface were brought to the fore: the dissociation of water molecules on the ideal surface, the rapid dissociation of water at vacancy sites, and the strongly exothermic dissociation of H2 on the ideal surface. These results have strong implications for the interpretation of experimental data and the construction of reaction schemes for this technologically important metal oxide surface.

机译：我们使用实现泛化梯度近似（GGA）和现场库仑相互作用（GGA + U）的密度泛函计算研究了完美和轻度还原的二氧化铈（111）表面与氢和水分子的相互作用。我们预测了在不同还原状态和水存在下的相对表面能，从而可以洞察各种条件下的表面过程。二氧化铈表面的几种不同寻常的特性得以突出：理想表面上水分子的解离，空位处水的快速解离以及理想表面上H2的强烈放热解离。这些结果对解释实验数据和构建该技术上重要的金属氧化物表面的反应方案具有重要意义。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2007年第42期|共5页
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Matthew B. Watkins; Adam S. Foster; Alexander L. Shluger;
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正文语种 eng
中图分类特种结构材料;表面现象的物理化学;
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1. Hydrogen Cycle on CeCh (111) Surfaces: Density Functional Theory Calculations [J] . Matthew B. Watkins, Adam S. Foster, Alexander L. Shluger The journal of physical chemistry, C. Nanomaterials and interfaces . 2007,第42期

机译：CeCh（111）表面上的氢循环：密度泛函理论计算
2. Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (111) surface: Ab initio insights from density functional theory calculations [J] . Ouma Cecil N. M., Modisha Phillimon M., Bessarabov Dmitri Applied Surface Science . 2019,第MARa31期

机译：Pt（111）表面上液态有机氢载体八氢吲哚的催化脱氢：从密度泛函理论计算的头计算
3. Surface structures of atomic hydrogen adsorbed on Cu(111) surface studied by density-functional-theory calculations [J] . M.F. Luo, G.R. Hu, M.H. Lee Surface Science . 2007,第6期

机译：密度泛函理论计算研究Cu（111）表面吸附氢原子的表面结构
4. Density functional study on the adsorption of DMAH on hydrogen terminated Si(111) surfaces [C] . T. Matsuwaki, T. Nakajima, K. Yamashita, European conference on chemical vapor deposition . 2001

机译：密度功能研究DMAH在氢封端Si（111）表面上的吸附
5. Scanning Tunneling Microscopy/Spectroscopy Measurements and Density Functional Theory Calculations on Iridium-Modified Silicon Surfaces and Self-Assembled Monolayer of Organic Molecules on Graphite [D] . Fatima, Fnu. 2018

机译：铱修饰的硅表面和石墨上有机分子自组装单层的扫描隧道显微镜/光谱测量和密度泛函理论计算
6. Adsorption and diffusion of sulfur on the (111) (100) (110) and (211) surfaces of FCC metals: Density functional theory calculations [O] . Christopher R. Bernard Rodríguez, Juan A. Santana -1

机译：硫在FCC金属的（111）（100）（110）和（211）表面上的吸附和扩散：密度泛函理论计算
7. Hydrogen Cycle on CeO2 (111) Surfaces: Density Functional Theory Calculations [O] . Matthew B. Watkins, Adam S. Foster, Er L. Shluger 2007

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Hydrogen Cycle on CeCh (111) Surfaces: Density Functional Theory Calculations

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