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Mixed dissociative and molecular adsorption of water on the rutile (110) surface

Lindan, PJD; Harrison, NM; Gillan, MJ; (1998) Mixed dissociative and molecular adsorption of water on the rutile (110) surface. Physical Review Letters , 80 (4) 762 - 762. 10.1103/PhysRevLett.80.762. Green open access

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Abstract

Using first-principles density-functional methods we show that a monolayer of water on the rutile (110) surface contains H2O in both molecular and dissociated forms. Intermolecular hydrogen bonding stabilizes this configuration with respect to the complete dissociative adsorption which would be predicted from studies at lower coverage. The proposed mixed adsorption mode is fully consistent with experimental data, reconciles apparent conflicts within these data, and explains discrepancies between experiment and previous calculations.

Type: Article
Title: Mixed dissociative and molecular adsorption of water on the rutile (110) surface
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.80.762
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.80.762
Language: English
Additional information: © 1998 The American Physical Society
Keywords: water
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/79579
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