Influence of Step and Island Edges on Local Adsorption Properties: Hydrogen Adsorption on Pt Monolayer Island Modified Ru(0001) Electrodes
Influence of Step and Island Edges on Local Adsorption Properties: Hydrogen Adsorption on Pt Monolayer Island Modified Ru(0001) Electrodes
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阶梯和岛边缘对局部吸附性能的影响：单层 Pt 岛修饰 Ru(0001) 电极上的氢吸附
DOI：
10.1007/s12678-017-0354-1
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发表时间：
2017
期刊：
影响因子：
3.1
通讯作者：
A. Groß
中科院分区：
文献类型：
--
作者：
S. Sakong;J. M. Fischer;D. Mahlberg;R. J. Behm;A. Groß
通过基于周期密度泛函理论的计算，研究了台阶和岛边缘对（双）金属单晶电极表面的局部电子结构以及对吸附物质的局部、位点特异性吸附能的影响，即所谓的结构效应，重点关注长期效应。使用氢吸附能作为局部探针，对部分 Pt 单层覆盖的平面 Ru(0001) 表面和装饰有一行 Pt 原子的阶梯式 Ru() 表面进行了计算。计算表明，台阶/岛边缘不仅影响最近的相邻吸附位点，而且还影响较远的吸附位点，其程度取决于特定结构。这种长程效应与最近的程序升温解吸和光谱实验非常一致（Hartmann et al. Phys. Chem. Chem. Phys.14, 10919, 2012）。对于水分子与部分 Pt 单层覆盖的 Ru(0001) 的相互作用，发现了与氢吸附类似的趋势。此外，氢吸附能作为覆盖率的函数已被用来推导氢覆盖率作为电极电势的函数，表现出广泛的稳定氢吸附结构。图解摘要通过第一性原理计算研究了 Pt 单层岛修饰 Ru(0001) 电极的局部吸附特性
The influence of steps and island edges on the local electronic structure of a (bi-)metallic single crystalline electrode surface and on the local, site-specific adsorption energy of adsorbed species, the so-called structural effects, was studied by periodic density functional theory based calculations, focusing on longer-range effects. Using hydrogen adsorption energies as a local probe, calculations were performed both for partly Pt monolayer covered planar Ru(0001) surfaces and for a stepped Ru() surface decorated with a row of Pt atoms. The calculations demonstrate that the steps/island edges affect not only the nearest neighbor adsorption sites but also more distant ones with the extent depending on the particular structure. This longer-range effect is in excellent agreement with recent temperature-programmed desorption and spectroscopy experiments (Hartmann et al. Phys. Chem. Chem. Phys.14, 10919, 2012). For the interaction of water molecules with partly Pt monolayer covered Ru(0001), similar trends as in the hydrogen adsorption have been found. In addition, hydrogen adsorption energies as a function of coverage have been used to derive the hydrogen coverage as a function of the electrode potential, exhibiting a broad range of stable hydrogen adsorption structures.Graphical AbstractLocal adsorption properties of Pt monolayer island modified Ru(0001) electrodes are studied by first-principles calculations
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邻位 Ag(1 1 n) 表面的电子各向异性：氢吸附的能量学
影响因子：
3.7
作者：
M. F. Juárez;E. Santos
通讯作者：
E. Santos
CO 和氘与双金属、单层 Pt 岛/薄膜覆盖的 Ru(0001) 表面的相互作用。
DOI：
10.1039/c2cp41434a
发表时间：
2012
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
H. Hartmann;T. Diemant;J. Bansmann;R. Behm
通讯作者：
R. Behm
影响因子：
3.9
作者：
Gross, Axel;Gossenberger, Florian;Roman, Tanglaw
通讯作者：
Roman, Tanglaw
影响因子：
1.9
作者：
Roudgar, A;Gross, A
通讯作者：
Gross, A
影响因子：
1.9
作者：
Lin, Xiaohang;Gross, Axel
通讯作者：
Gross, Axel