First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures

Autor:	Debalaya Sarker, Claudia Draxl, Maria Troppenz, Zhong-Kang Han, Wissam A. Saidi, Sergey V. Levchenko, Santiago Rigamonti
Rok vydání:	2020
Předmět:	Surface (mathematics) Materials science Monte Carlo method Alloy General Physics and Astronomy engineering.material Heterogeneous catalysis Catalysis Metal Hydrogen atmosphere Condensed Matter::Materials Science Chemical physics visual_art engineering visual_art.visual_art_medium
Zdroj:	Journal of Applied Physics. 128:145302
ISSN:	1089-7550 0021-8979
Popis:	Alloying is a well-established and versatile method to modify and tune properties of functional materials. Alloy properties depend crucially on the spatial distribution of the alloying elements. In particular, in heterogeneous catalysis, the distribution of guest metal atoms at the catalytic surface has a dramatic effect on its chemical properties. Combining a cluster-expansion model, parameterized with density-functional theory calculations, with Monte Carlo sampling, we describe the distribution and segregation of Pd atoms on the Pd-alloyed Cu(111) surface as a function of H coverage at realistic temperatures. We find that, while in vacuum Pd enriches the near-surface region of Pd/Cu(111), Pd segregates to the bulk layers away from the surface under increasing H coverage. These findings are crucial for designing metal-alloy catalysts with dynamically changing properties.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a8a2fc74d3eae0b4bf4df6727b5b962d https://doi.org/10.1063/5.0020625 Zobrazit plný text záznamu