Simulated Photoemission Spectra of Hydroxylated MgO(100) at Elevated Temperatures
Journal article, 2012

Density functional theory has been used to investigate photoemission O1s core-level shifts (CLS) of hydroxylated MgO(100). Rapid proton exchange at elevated temperatures (300 K) yields broad features in the simulated photoemission signal, in good agreement with experimental observations. The results provide further evidence that the stable structure of hydroxylated MgO(100) consists of a partly dissociated water monolayer. Analysis of the CLS for adsorbed hydroxyl groups at different coverage reveals a pronounced effect on hydrogen bonding to neighboring H2O molecules. The inclusion of exact exchange by use of the hybrid PBE0 functional leads to quantitatively similar results as the gradient corrected PBE functional.

water

Density Functional Theory

XPS

oxide metal

exchange-correlation

Author

Lauro Oliver Paz-Borbon

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 116 5 3545 - 3551

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Condensed Matter Physics

DOI

10.1021/jp209336q

More information

Created

10/8/2017