Co-Adsorption of H 2 O, OH, and Cl on Aluminum and Intermetallic Surfaces and Its Effects on the Work Function Studied by DFT Calculations.

Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Original Publication: Basel, Switzerland : MDPI, c1995-

Density Functional Theory*; Hydroxides/*chemistry ; Water/*chemistry; Adsorption ; Aluminum/chemistry ; Chlorine/chemistry ; Copper/chemistry ; Magnesium Silicates/chemistry ; Oxidation-Reduction ; Surface Properties

The energetics of adsorption of H 2 O layers and H 2 O layers partially replaced with OH or Cl on an Al(111) surface and on selected surfaces of intermetallic phases, Mg 2 Si and Al 2 Cu, was studied by first-principle calculations using the density function theory (DFT). The results show that H 2 O molecules tended to bind to all investigated surfaces with an adsorption energy in a relatively narrow range, between -0.8 eV and -0.5 eV, at increased water coverage. This can be explained by the dominant role of networks of hydrogen bonds at higher H 2 O coverage. On the basis of the work function, the calculated Volta potential data suggest that both intermetallic phases became less noble than Al(111); also, the Volta potential difference was larger than 1 V when the coverage of the Cl-containing ad-layer reached one monolayer. The energetics of H 2 O dissociation and substitution by Cl as well as the corresponding work function of each surface were also calculated. The increase in the work function of the Al(111) surface was attributed to the oxidation effect during H 2 O adsorption, whereas the decrease of the work function for the Mg 2 Si(111)-Si surface upon H 2 O adsorption was explained by atomic and electronic rearrangements in the presence of H 2 O and Cl.

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RMA11-0090 Stiftelsen för Strategisk Forskning; U1837602 National Natural Science Foundation of China; B12012 Overseas Expertise Introduction Project for Discipline Innovation

Keywords: DFT; aluminum; aqueous ad-layer; intermetallics; micro-galvanic effect; work function

0 (Hydroxides)
0 (Magnesium Silicates)
059QF0KO0R (Water)
1343-88-0 (Florisil)
4R7X1O2820 (Chlorine)
789U1901C5 (Copper)
9159UV381P (hydroxide ion)
CPD4NFA903 (Aluminum)

Date Created: 20191129 Date Completed: 20200417 Latest Revision: 20200417

20240829

PMC6930550

10.3390/molecules24234284

31775242