Simulated Photoemission Spectra of Hydroxylated MgO(100) at Elevated Temperatures
Artikel i vetenskaplig tidskrift, 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

Författare

Lauro Oliver Paz-Borbon

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Henrik Grönbeck

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Journal of Physical Chemistry C

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

Vol. 116 5 3545 - 3551

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1021/jp209336q