Theoretical Study Addressing the (Meta-)Stability of Bimetallic Nanostructures

双金属纳米结构（亚）稳定性的理论研究

• 批准号: 272517120
• 负责人: Professor Dr. Axel Groß
• 金额: --
• 依托单位: Institut für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2015
• 资助国家: 德国
• 起止时间: 2014-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/272517120?language=en
• 关键词: Theoretical; Study; Addressing; Meta; Stability

Based on theoretical studies, this project shall lead to a better understanding of the stability and reactivity of bimetallic nanostructures. In order to alter the properties of bimetallic catalysts, the composition and/or the structure can be modified. However, catalytically active bimetallic structures are often not stable and exhibit degrading. The best bimetallic structure with desired catalytic properties is useless if it is not thermally stable. Catalytically active structures do not necessarily need to be thermodynamically stable, they might also be kinetically stabilized. Non-equilibrium methods are hence required to test of occurence of stationary structures. Therefore the stability of bimetallic nanostructures shall be studied by performing kinetic Monte Carlo (kMC) simulations. The activation barriers which are a necessary input for the kMC simulations shall be derived from electronic structure calculations based on density functional theory (DFT). Concentrating on experimentally well-studied model systems, general trends in the stability of bimetallic surface alloys shall be derived.

基于理论研究，该项目将导致更好地理解纳米结构的稳定性和反应性。为了改变催化剂的性质，可以改变组成和/或结构。然而，催化活性的纳米结构通常是不稳定的并且表现出降解。具有所需催化性能的最好的纳米结构如果不是热稳定的，则是无用的。催化活性结构不一定需要是化学稳定的，它们也可以是动力学稳定的。因此，需要用非平衡方法来检验静止结构的出现。 因此，应通过进行动力学蒙特卡罗（kMC）模拟来研究纳米结构的稳定性。 活化势垒是kMC模拟的必要输入，应根据密度泛函理论（DFT）的电子结构计算得出。集中在实验研究的模型系统，一般趋势的稳定性的表面合金应得出。

项目成果

Water adsorption on bimetallic PtRu/Pt(111) surface alloys

双金属 PtRu/Pt(111) 表面合金的水吸附

• DOI: 10.1098/rspa.2016.0618
• 发表时间: 2016
• 期刊: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
• 作者: J. M. Fischer;D. Mahlberg;T. Roman;A. Groß
• 通讯作者: A. Groß

Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-Based Electrodes: A DFT Study

• DOI: 10.1021/acs.jpcc.0c09548
• 发表时间: 2020-12
• 期刊: Journal of Physical Chemistry C
• 影响因子: 3.7
• 作者: S. Sakong;David Mahlberg;T. Roman;Mengru Li;Mohnish Pandey;A. Gross

Influence of Step and Island Edges on Local Adsorption Properties: Hydrogen Adsorption on Pt Monolayer Island Modified Ru(0001) Electrodes

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
• 发表时间: 2017
• 期刊: Electrocatalysis
• 影响因子: 3.1
• 作者: S. Sakong;J. M. Fischer;D. Mahlberg;R. J. Behm;A. Groß
• 通讯作者: A. Groß