The study of copper on zinc oxide surfaces is a topic of ongoing research due to the importance of copper as a promoter in the low-temperature synthesis of methanol, the water-gas shift process and methanol steam reforming. The role of zinc oxide in supporting the stabilisation of the copper atoms and promoting the CO 2 hydrogenation reaction is multifaceted and involves a range of physical and chemical factors. In this work, we used density functional theory (DFT) calculations to investigate the copper adsorption on zinc oxide surfaces on different sites. Bader charge analysis, adsorption energy and phonon inelastic neutron scattering (INS) associated with most stable systems were calculated and compared with previous theoretical and experimental results. We found that atomic copper adsorption on hollow site of ZnO(111) is the most stable and favourable site for copper adsorption compared to other zinc oxide surfaces. This is due to the strong metal-oxygen interaction between copper and the zinc oxide surface. We concluded that further studies are needed to investigate the catalytic activity of this catalyst under realistic reaction conditions with realistic models of copper supported on zinc oxide.

Mustafa Al Salmi

Ali Alshammari

Johnson Matthey Technology Review

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Johnson Matthey Technology Review publishes articles, reviews, and short reports related to science, aimed at achieving cleaner air, better health, and efficient use of natural resources. We welcome research in both applied and fundamental sciences covering the following areas: advanced materials, catalysis, characterization, electrochemistry, emission control, fine and specialty chemicals, history, industrial processes, materials and metallurgy, modeling, PGM and specialty metallurgy, pharmaceuticals and medicine, surface chemistry and coatings, and sustainable technologies.

庄信万丰科技评论发表有关科学的文章、评论和简短报告，旨在实现更清洁的空气、良好的健康和有效利用自然资源。我们欢迎应用科学和基础科学领域的研究，涵盖以下主题：先进材料、催化、表征、电化学、排放控制、精细和特种化学品、历史、工业过程、材料和冶金、建模、贵金属和专业冶金、制药和医学、表面化学和涂层以及可持续技术。

Category	Quartile
化学	4
化学, 物理化学	4

Theoretical Study on Copper Adsorption on ZnO Surfaces

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Category	Quartile
CHEMISTRY, PHYSICAL	4