Journal article

Publication year: 2001

Pages: 7347-7351

Journal: Journal of the American Chemical Society

Volume number: 123

Issue number: 30

DOI Link: https://doi.org/10.1021/ja015525l

Publisher: American Chemical Society

Abstract: 

Exposing water to a (2 × 2)−O precovered Pt(111) surface at 100 K and subsequently annealing at 155 K led to the formation of a well-ordered (√3 × √3)R30° overlayer. The structure of this overlayer is determined by DFT and full dynamical LEED calculations. There are two O containing groups per (√3 × √3)R30° unit cell and both occupy near on-top positions with a Pt−O bond length of (2.11 ± 0.04) Å. DFT calculations determined the hydrogen positions of the OH species and clearly indicate hydrogen bonds between the neighboring adsorbed OH groups whose interaction is mainly of electrostatic nature. A theoretical comparison with H2O shows the hybridization of OH on Pt(111) to be sp3. Exposing water to a (2 × 2)−O precovered Pt(111) surface at 100 K and subsequently annealing at 155 K led to the formation of a well-ordered (√3 × √3)R30° overlayer. The structure of this overlayer is determined by DFT and full dynamical LEED calculations. There are two O containing groups per (√3 × √3)R30° unit cell and both occupy near on-top positions with a Pt−O bond length of (2.11 ± 0.04) Å. DFT calculations determined the hydrogen positions of the OH species and clearly indicate hydrogen bonds between the neighboring adsorbed OH groups whose interaction is mainly of electrostatic nature. A theoretical comparison with H2O shows the hybridization of OH on Pt(111) to be sp3.

Harvard Citation style: Seitsonen, A., Zhu, Y., Bedürftig, K. and Over, H. (2001) Bonding Mechanism and Atomic Geometry of an Ordered Hydroxyl Overlayer on Pt(111), Journal of the American Chemical Society, 123(30), pp. 7347-7351. https://doi.org/10.1021/ja015525l

APA Citation style: Seitsonen, A., Zhu, Y., Bedürftig, K., & Over, H. (2001). Bonding Mechanism and Atomic Geometry of an Ordered Hydroxyl Overlayer on Pt(111). Journal of the American Chemical Society. 123(30), 7347-7351. https://doi.org/10.1021/ja015525l