** Reference to paper:

J. Chem. Phys. 149, 044701 (2018)

** DOI:
10.1063/1.5039458

** Title:

CHD3 dissociation on Pt(111): 
A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional 

** Authors:

Davide Migliorini, Helen Chadwick, and Geert-Jan Kroes

** Contact e-mail:

d.migliorini@lic.leidenuniv.nl

** Abstract:

We present a comparison of ab initio molecular dynamics calculations for CHD3 
dissociation on Pt(111) using the Perdew, Burke and Ernzerhof (PBE) functional 
and a specific reaction parameter (SRP) functional. Despite the two functionals 
predicting approximately the same activation barrier for the reaction, the 
calculations using the PBE functional consistently overestimate the experimentally 
determined dissociation probability, whereas the SRP functional reproduces the 
experimental values within a chemical accuracy (4.2 kJ/mol). We present evidence 
that suggests that this difference in reactivity can at least in part be attributed 
to the presence of a van der Waals well in the potential of the SRP functional which 
is absent from the PBE description. This leads to the CHD3 molecules being accelerated 
and spending less time near the surface for the trajectories run with the SRP 
functional, as well as more energy being transferred to the surface atoms. We suggest 
that both these factors reduce the reactivity observed in the SRP calculations 
compared to the PBE calculations.

** Description per file:

- 	Manuscript.pdf is the paper in pdf (preprint format).

- 	Sup_Mat.pdf is the published suppoting information.

- 	The material is divided in directories corresponding to the various 
	tables/figures in the paper. 

-	AIMD contains the data to generate the AIMD initial conditions
	for the PBE functional. The files used for the SRP functional
	can be found in ../2017-JPCL-8-4177/AIMD/

N.B.    all the calculations using a functional of the vdW-DF family need to be performed with an additional
        input file called vdw-kernel.bindat. If the file is missing VASP will compute it before starting the 
        actual calculation but this can take a lot of time (even days)