Atomic and molecular adsorption on Fe(110)

Xu, Lang; Kirvassilis, Demetrios; Bai, Yunhai; Mavrikakis, Manos

doi:10.1016/j.susc.2017.09.002

Title: Atomic and molecular adsorption on Fe(110)

Journal Article · Tue Sep 12 00:00:00 EDT 2017 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2017.09.002· OSTI ID:1398766

Xu, Lang ^[1]; Kirvassilis, Demetrios ^[1]; Bai, Yunhai ^[1]; Mavrikakis, Manos ^[1]

Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical and Biological Engineering

Iron is the principal catalyst for the ammonia synthesis process and the Fischer–Tropsch process, as well as many other heterogeneously catalyzed reactions. It is thus of fundamental importance to understand the interactions between the iron surface and various reaction intermediates. Here in this paper, we present a systematic study of atomic and molecular adsorption behavior over Fe(110) using periodic, self-consistent density functional theory (DFT-GGA) calculations. The preferred binding sites, binding energies, and the corresponding surface deformation energies of five atomic species (H, C, N, O, and S), six molecular species (NH₃, CH₄, N₂, CO, HCN, and NO), and eleven molecular fragments (CH, CH₂, CH₃, NH, NH₂, OH, CN, COH, HCO, NOH, and HNO) were determined on the Fe(110) surface at a coverage of 0.25 monolayer. The binding strengths calculated using the PW91 functional decreased in the following order: C> CH > N > O > S > NH > COH > CN > CH2 > NOH > OH > HNO > HCO > NH2 > H > NO > HCN > CH₃ > CO > N₂ > NH₃. No stable binding structures were observed for CH₄. The estimated diffusion barriers and pathways, as well as the adsorbate-surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sites, were identified. Using the calculated adsorption energetics, we constructed the potential energy surfaces for a few surface reactions including the decomposition of methane, ammonia, dinitrogen, carbon monoxide, and nitric oxide. These potential energy surfaces provide valuable insight into the ability of Fe(110) to catalyze common elementary steps.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)

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; AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1398766

Alternate ID(s):: OSTI ID: 1549928

Journal Information:: Surface Science, Vol. 667, Issue C; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

Citation information provided by
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Acridine-based thiosemicarbazones as novel inhibitors of mild steel corrosion in 1 M HCl: synthesis, electrochemical, DFT and Monte Carlo simulation studies Akpan, Ekemini D.; Isaac, Ibanga O.; Olasunkanmi, Lukman O. RSC Advances, Vol. 9, Issue 51 https://doi.org/10.1039/c9ra04778f	journal	January 2019

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