Potassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

Liu, Ping; An, Wei; Stacchiola, Dario; Xu, Fang

doi:10.1002/cctc.201500719

Title: Potassium-induced effect on structure and chemical activity of Cu_xO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

Journal Article · Fri Oct 16 00:00:00 EDT 2015 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.201500719· OSTI ID:1224792

Liu, Ping ^[1]; An, Wei ^[2]; Stacchiola, Dario ^[1]; Xu, Fang ^[3]

Brookhaven National Lab. (BNL), Upton, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States); Shanghai Univ. of Engineering Science, Shanghai (China)
Stony Brook Univ., Stony Brook, NY (United States)

Potassium (K) plays an essential role to promote catalytic reactions in many established industrial catalytic processes. Here in this paper, we report a combined study using STM and DFT to understand the effect of the deposition of K on the atomic and electronic structures as well as chemical activities of Cu_xO/Cu(111) (x≤2). The DFT calculations show a pseudomorphic growth of K on Cu_xO/Cu(111) up to 0.19 monolayer (ML) of coverage, in which K binds the surface by a strong ionic interaction with chemisorbed oxygen and relatively weak electrostatic interactions with Cu ions, the lower and upper oxygen atoms on the Cu_xO rings. The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K has a great impact on the surface electronic structure of Cu_xO/Cu(111), which induces a significant reduction in the work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective and varies depending on the nature of the adsorbates. According to our results, K has little effect on surface acidity but it enhances the surface basicity significantly. Consequently, the presence of K does not help CO adsorption on Cu_xO/Cu(111) but is able to accelerate the activation of CO₂. Such a promotion depends strongly on the combinations from both geometric and electronic effects. In conclusion, our results highlight the origin of the promoting effect of alkali metals in the design of catalysts for complex reactions.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704; SC0012704; AC02-05CH11231

OSTI ID:: 1224792

Alternate ID(s):: OSTI ID: 1335403

Report Number(s):: BNL-108537-2015-JA; BNL-111845-2016-JA; R&D Project: CO-019; KC0302010

Journal Information:: ChemCatChem, Vol. 115, Issue 19; ISSN 1867-3880

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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Title: Potassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

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Title: Potassium-induced effect on structure and chemical activity of Cu_xO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study