Adsorption of benzene on pristine, and doped Cu stepped surfaces: A DFT study

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-03-20 DOI:10.1016/j.susc.2025.122741

Salma Moussadeq , Meysoun Jabrane , Achraf Benbella , Abdelkader Kara , M‘hammed Mazroui

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Abstract

It is widely recognized that the pristine surfaces of coinage metals like Cu exhibit weak interactions with benzene molecules, primarily through physisorption. Our investigation, using density functional theory (DFT) with van der Waals (vdWs) interactions through optB88b-vdW functional, aims to compare and analyze benzene adsorption on pristine and doped Cu stepped surfaces. We seek to understand the influence of pristine and doped steps on the adsorption characteristics. Our results reveal an increase in adsorption energy on all surfaces, particularly on Pt-doped Cu stepped surfaces, as compared to flat surfaces. This stronger interaction suggests the potential for chemical bond formation on the doped and the clean stepped Cu surfaces. Examination of adsorption height and electronic structure on Cu(211), Cu₃Pt(111), and Cu₃Pt(211) systems further supports this conclusion. The enhanced reactivity of these surfaces can be attributed to alloying with highly reactive metals like Pt and the reduction in surface coordination.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.