Hydrogen adsorption on Pd-containing Au(111) bimetallic surfaces

Literature Information

Publication Date 2009-03-06
DOI 10.1039/B900250B
Impact Factor 3.676
Authors

Sudha Venkatachalam, Timo Jacob


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Abstract

Configurations of different Pd-containing Au(111) bimetallic surfaces with Pd substituents varying from one to three atoms have been studied using density functional theory. The stability of the so-formed Pd monomers, dimers or trimers in the surface and subsurface layers of a Au(111)-(3 × 3) unit cell and their influence on the adsorption of hydrogen have been investigated. We find that before hydrogen adsorption the surface prefers to form Pd monomers over dimers or trimers located in subsurface positions, which is in agreement with experimental observations. However, adsorption of atomic hydrogen reverses this trend, leading to a stabilization of Pd trimers over dimers or monomers all located in the surface layer. Also, the binding energies of two or three hydrogen atoms on clean Au(111) and selected PdAu(111) ensembles have been determined. While pure Au(111) is not able to promote hydrogen splitting, after substitution of surface atoms with Pd the adsorption energy becomes sufficiently high for this activation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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