Water dissociation on Mn(1×1)/Ag(100)

Arble, Chris; Tong, Xiao; Giordano, Livia; Ferrari, Anna Maria; Newberg, John T.

doi:10.1039/c6cp04115a

Title: Water dissociation on Mn(1×1)/Ag(100)

Journal Article · Fri Aug 19 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c6cp04115a· OSTI ID:1328380

Arble, Chris ^[1]; Tong, Xiao ^[2]; Giordano, Livia ^[3]; Ferrari, Anna Maria ^[4]; Newberg, John T. ^[1]

Univ. of Delaware, Newark, DE (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. di Milano-Bicocca, Milano (Italy)
Univ. di Torino and NIS-Nanostructured Interfaces and Surfaces-Centre of Excellence Center, Torino (Italy)

In this work we utilize experimental and simulation techniques to examine the molecular level interaction of water with a MnO(1×1) thin film deposited onto Ag(100). The formation of MnO(1×1)/Ag(100) was characterized by low energy electron diffraction and scanning tunneling microscopy. Density functional theory (DFT) shows MnO(1×1) is thermodynamically more stable than MnO(2×1) by –0.4 eV per MnO. Upon exposure to 2.5 Torr water vapor at room temperature, X-ray photoemission spectroscopy results show extensive surface hydroxylation attributed to reactivity at MnO(1×1) terrace sites. DFT calculations of a water monomer on MnO(1×1)/Ag(100) show the dissociated form is energetically more favorable than molecular adsorption, with a hydroxylation activation barrier 0.4 eV per H₂O. Lastly, these results are discussed and contrasted with previous studies of MgO/Ag(100) which show a stark difference in behavior for water dissociation.

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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

OSTI ID:: 1328380

Report Number(s):: BNL-112689-2016-JA; PPCPFQ; KC0403020

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 18, Issue 36; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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