Analyzing relationships between surface perturbations and local chemical reactivity of metal sites: Alkali promotion of O-2 dissociation on Ag(111)

作者：Xin Hongliang^*; Linic Suljo

来源：Journal of Chemical Physics, 2016, 144(23): 234704.

DOI：10.1063/1.4953906

Many commercial heterogeneous catalysts are complex structures that contain metal active sites promoted by multiple additives. Developing fundamental understanding about the impact of these perturbations on the local surface reactivity is crucial for catalyst development and optimization. In this contribution, we develop a general framework for identifying underlying mechanisms that control the changes in the surface reactivity of a metal site (more specifically the adsorbate-surface interactions) upon a perturbation in the local environment. This framework allows us to interpret fairly complex interactions on metal surfaces in terms of specific, physically transparent contributions that can be evaluated independently of each other. We use Cs-promoted dissociation of O-2 as an example to illustrate our approach. We concluded that the Cs adsorbate affects the outcome of the chemical reaction through a strong alkali-induced electric field interacting with the static dipole moment of the O-2/Ag(111) system. Published by AIP Publishing.

• 出版日期2016-6-21