Atomic and Molecular Adsorption on Cu(111)

Xu, Lang; Lin, Joshua; Bai, Yunhai; Mavrikakis, Manos

doi:10.1007/s11244-018-0943-0

Title: Atomic and Molecular Adsorption on Cu(111)

Journal Article · Tue May 15 00:00:00 EDT 2018 · Topics in Catalysis

DOI:https://doi.org/10.1007/s11244-018-0943-0· OSTI ID:1440993

Xu, Lang ^[1]; Lin, Joshua ^[1]; Bai, Yunhai ^[1]; Mavrikakis, Manos ^[1]

Univ. of Wisconsin-Madison, Madison, WI (United States)

Here, due to the wide use of copper-based catalysts in industrial chemical processes, fundamental understanding of the interactions between copper surfaces and various reaction intermediates is highly desired. Here, we performed periodic, self-consistent density functional theory (DFT-GGA) calculations to study the adsorption of five atomic species (H, C, N, O, and S), seven molecular species (NH₃, CH₄, N₂, CO, HCN, NO, and HCOOH), and 13 molecular fragments (CH, CH₂, CH₃, NH, NH₂, OH, CN, COH, HCO, COOH, HCOO, NOH, and HNO) on the Cu(111) surface at a coverage of 0.25 monolayer. The preferred binding site, binding energy, and the corresponding surface deformation energy of each species were determined, as well as the estimated diffusion barrier and diffusion pathway. The binding strengths calculated using the PW91 functional decreased in the following order: CH > C > O > S > CN > NH > N > CH₂ > OH > HCOO > COH > H > NH₂ > NOH > COOH > HNO > HCO > CH₃ > NO > CO > NH₃ > HCOOH. No stable binding structures were observed for N₂, HCN, and CH₄. The adsorbate–surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sites were deternined. Using the calculated adsorption energetics, potential energy surfaces were constructed for the direct decomposition of CO, CO₂, NO, N₂, NH₃, and CH₄ and the hydrogen-assisted decomposition of CO, CO₂, and NO.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Contributing Organization:: National Energy Research Scientific Computing Center (NERSC); the Center for Nanoscale Materials (CNM) at Argonne National Laboratory (ANL); and the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility at Pacific Northwest National Laboratory (PNNL)

Grant/Contract Number:: FG02-05ER15731

OSTI ID:: 1440993

Journal Information:: Topics in Catalysis, Vol. June 2018, Issue 7-8; ISSN 1022-5528

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 41 works

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