** Reference to paper:

J. Chem. Phys. 149, 244706 (2018)

** DOI:

10.1063/1.5059357

** Title:

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

** Authors:

Davide Migliorini, Francesco Nattino, Ashwani K. Tiwari, Geert-Jan Kroes

** Contact e-mail:

d.migliorini@lic.leidenuniv.nl

** Abstract:

The dissociation of water on a transition-metal catalyst is a fundamental step in relevant 
industrial processes such as the water-gas shift reaction and steam reforming. Although many 
theoretical studies have been performed, quantitative agreement between theoretical 
simulations and molecular beam experiments has not yet been achieved. In this work, we 
present a predictive ab initio molecular dynamics study on the dissociation of 
mono-deuterated water (HOD) on Ni(111). The analysis of the trajectories gives useful insight 
into the full-dimensional dynamics of the process and suggests that rotational steering plays 
a key role in the dissociation. The computed reaction probability suggests that, in combination 
with accurate molecular beam experiments, the specific reaction parameter density functional 
developed for CHD3 (SRP32-vdW) represents a good starting point for developing a semi-empirical 
functional able to achieve chemical accuracy for HOD on Ni(111).

** Description per file:

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

- 	SupplementaryMaterial.pdf is the published suppoting information.

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

-	the folder named AIMD contains the programs and scripts used to set up the AIMD calculations 

-	the file called RESULTS111.dat, where 111 indicates the Ni(111) surface	contains 
	a database of most of the observables reported in the paper. If not stated differently
	these files contains the quanties plotted and reported in the tables of the paper.
	The database contains, for each trajectory:

	FUNC		Functional used (SRP stands for SRP32-vdW)
	STATE		if the molecule comes from a laser-off (LO) of v1=1 set of trajs 
	Ei		average beam collision energy of the set
	N		trajectory number
	OUTCOME		the outcome
	BOND		the bond broken
	BOUNCES		number of bounces
	STEERING	dCOM as defined in the paper (lateral displacement on the way to the surface)
	DIST2Pt_I(F)	distance in xy from the closest 1st layer atom t the initial (I) and at the final (F) step
	THETA_DI(F)	theta of the reactive bond at the initial (I) and at the final (F) step 
	THETA_SI(F)	same but for the spectartor bond  
	GAMMA_I(F)	gamma at the initial (I) and at the final (F) step
	PHI_I(F)	phi at the initial (I) and at the final (F) step
	COM_I(F)x	center of mass X coordinate the at initial (I) and at the final (F) step
	COM_I(F)y	center of mass Y coordinate the at initial (I) and at the final (F) step
	<Vxy>		average velocity in the xy plane (as defined in the paper)

	**** the database contains 'None' if an observable has not been computed for a particular trajectory.

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)