Gold nanocatalysts promoted by admixtures of silver for low-temperature CO oxidation and propylene epoxidation: Mechanistic density functional studies

银混合物促进金纳米催化剂用于低温 CO 氧化和丙烯环氧化：机械密度泛函研究

• 批准号: 105368746
• 负责人: Professorin Dr. Lyudmila V. Moskaleva
• 金额: --
• 依托单位: Institut für Angewandte und Physikalische Chemie
• 依托单位国家: 德国
• 财政年份: 2009
• 资助国家: 德国
• 起止时间: 2008-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/105368746?language=en
• 关键词: Gold; nanocatalysts; promoted; admixtures; silver

The aim of the project is to understand at the microscopic level the mechanisms of O2 activation during catalytic CO oxidation and propylene epoxidation on gold-based catalysts. In particular, the role of silver admixtures and of low-coordinated surface sites shall be elucidated. The O2 activation is thought to be the rate-limiting step common to many oxidation processes, and thus should be a key to the high activity of considered catalysts, particularly at low temperatures. Unsupported nanoporous gold generated by leaching of Au-Ag alloys exhibited significant catalytic activity for CO oxidation. It was suggested by the host group that residual silver could be responsible for facilitating molecular oxygen adsorption, although other special properties of this material, such as the abundance of low-coordinated sites, might also contribute to the observed behavior. The present theoretical study on pertinent catalytic systems will complement experimental activities of the host group. Mono- or bimetallic Au(1-x)Agx (0

该项目的目的是在微观水平上理解在金基催化剂上催化CO氧化和丙烯环氧化过程中O2活化的机理。特别是，应阐明银外加剂和低配位表面位点的作用。O2活化被认为是许多氧化过程中常见的限速步骤，因此应该是所考虑的催化剂的高活性的关键，特别是在低温下。由Au-Ag合金浸出生成的无负载纳米多孔金对CO氧化具有显著的催化活性。这是由主机组，残留的银可能是负责促进分子氧吸附，虽然这种材料的其他特殊性能，如丰富的低配位的网站，也可能有助于观察到的行为。目前对相关催化体系的理论研究将补充主体组的实验活动。单或双Au（1-x）Agx（0

项目成果

From Static to Reacting Systems on Transition-Metal Surfaces

• DOI: 10.1016/b978-0-08-097774-4.00733-6
• 发表时间: 2013
• 作者: S. Kozlov;H. Aleksandrov;L. Moskaleva;M. Bäumer;Konstantin M. Neyman

CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations

• DOI: 10.1016/j.cplett.2011.12.050
• 发表时间: 2012-02
• 期刊: Chemical Physics Letters
• 影响因子: 2.8
• 作者: L. Moskaleva;V. Zielasek;T. Klüner;Konstantin M. Neyman;M. Bäumer

Chemisorbed Oxygen on the Au(321) Surface Alloyed with Silver: A First-Principles Investigation

• DOI: 10.1021/jp511884k
• 发表时间: 2015-04
• 期刊: Journal of Physical Chemistry C
• 影响因子: 3.7
• 作者: L. Moskaleva;Theodor Weiss;T. Klüner;M. Bäumer