Theoretical Study of the MoS<sub>2</sub>(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

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!