Theoretical Study of the MoS2(100) Surface: A Chemical Potential Analysis of Sulfur and Hydrogen Coverage

Cristol, Sylvain; Paul, Jean‐François; Payen, E.; Bougeard, Daniel; Clémendot, S.; Hutschka, François

doi:10.1021/jp0023819

Public

Theoretical Study of the MoS2(100) Surface: A Chemical Potential Analysis of Sulfur and Hydrogen Coverage

Published in The Journal of Physical Chemistry B • Nov 1, 2000

Authors:

Sylvain Cristol

Jean‐François Paul

E. Payen

Abstract

The stability of the (100) MoS 2 surface has been studied using periodic DFT calculations taking into account various parameters such as the temperature and the partial pressure ratios of H 2 and H 2 S present in the surrounding atmosphere. It appears that the sulfur coverage of the surface is stron...

Subject

Endothermic process

Dissociation (chemistry)

Hydrogen

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