Ab-Initio Molecular Dynamics Simulation of HOD Dissociation on Ni(111)


The research we ask funding for here pertains to the part of the CW-TOP research proposal in which research is carried out on the reaction of diatomic and polyatomic molecules on metal surfaces. Systems addressed sofar are H2, N2, and CH4 dissociation on metal surfaces. A new class of systems, i.e. H2O-metal surface systems, has been emerging as a new class of benchmark systems, which are of both fundamental importance and of pratical importance (in view of the steam reforming reaction to make hydrogen commercially). Our group also wants to enter research on these systems, and the visit of Dr. Ashwani Tiwari would make that possible. One of the goals in the group is to constract a datebase of chemically accurate reaction barriers for dissociative chemisorption of molecules on metal surfaces. Entries will be needed for H2O-metal surface systems. The visit of Tiwari to our group will constitute an important first step in this direction.

The research is also useful to the resaerch being done in the framework of an ERC-2013 advanced grant for Geert-Jan Kroes (Grant No.338530, same research topic as CW-TOP grant).


Project number


Main applicant

Prof. dr. G.J. Kroes

Affiliated with

Universiteit Leiden, Universiteitsbureau, Wetenschapsvoorlichting


01/05/2016 to 02/03/2017