Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile ${\mathrm{T}\mathrm{i}\mathrm{O}}_{2}(110)$

Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile ${T i O}_{2} (110)$

Leonard A. Harris and Andrew A. Quong

Phys. Rev. Lett. 93, 086105 – Published 19 August 2004

Abstract

By taking careful account of slab thickness and adsorbate orientation effects we present, for the first time, periodic density functional calculations predicting the preference of water to adsorb in a molecular state on the ideal rutile ${T i O}_{2} (110)$ surface at all coverages $\leq 1$ monolayer (ML). Moreover, while this has been predicted previously for $1 / 4 M L$ coverage [R. Schaub et al., Phys. Rev. Lett. 87, 266104 (2001)], we show that the assertion made in that work, that dissociation is energetically unfeasible on the ideal surface, is incorrect. Our results thus resolve a long-standing discrepancy between theory and experiment and significantly improve the understanding of water chemistry on ${T i O}_{2}$ surfaces.

Received 15 December 2003

DOI:https://doi.org/10.1103/PhysRevLett.93.086105

Authors & Affiliations

Leonard A. Harris^1,2,* and Andrew A. Quong^2,†

¹School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA
²Lawrence Livermore National Laboratory, 7000 East Avenue, L-235, Livermore, California 94550, USA

^*Electronic address: lh64@cornell.edu
^†Present address: Department of Oncology, Georgetown University, Washington, D.C., USA.

Comments & Replies

Harris and Quong Reply:

Leonard A. Harris and Andrew A. Quong

Phys. Rev. Lett. 95, 029602 (2005)

Comment on “Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile ${TiO}_{2} (110)$ ”

Philip J. D. Lindan and Changjun Zhang

Phys. Rev. Lett. 95, 029601 (2005)

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Vol. 93, Iss. 8 — 20 August 2004

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Physical Review Letters

Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile TiO2(110)

Leonard A. Harris and Andrew A. Quong

Phys. Rev. Lett. 93, 086105 – Published 19 August 2004

Abstract

Authors & Affiliations

Comments & Replies

Harris and Quong Reply:

Leonard A. Harris and Andrew A. Quong

Phys. Rev. Lett. 95, 029602 (2005)

Comment on “Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile TiO2(110)”

Philip J. D. Lindan and Changjun Zhang

Phys. Rev. Lett. 95, 029601 (2005)

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Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile ${T i O}_{2} (110)$

Comment on “Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile ${TiO}_{2} (110)$ ”