** Reference to paper:

J. Phys. Chem. Lett. 8, 4177 (2017)

** DOI:

10.1021/acs.jpclett.7b01905

** Title:

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces

** Authors:

Davide Migliorini, Helen Chadwick, Francesco Nattino, Ana Gutiérrez-González, Eric Dombrowski, Eric A. High, Han Guo, Arthur L. Utz, Bret Jackson, Rainer D. Beck, and Geert-Jan Kroes

** Contact e-mail:

d.migliorini@lic.leidenuniv.nl

** Abstract:

Accurately simulating heterogeneously catalyzed reactions requires reliable barriers 
for molecules reacting at defects on metal surfaces, such as steps. However, first-principles 
methods capable of computing these barriers to chemical accuracy have yet to be demonstrated. 
We show that state-resolved molecular beam experiments combined with ab initio molecular dynamics 
using specific reaction parameter density functional theory (SRP-DFT) can determine the molecule-metal 
surface interaction with the required reliability. Crucially, SRP-DFT exhibits transferability: 
the functional devised for methane reacting on a flat (111) face of Pt (and Ni) also describes its 
reaction on stepped Pt(211) with chemical accuracy. Our approach can help bridge the materials gap 
between fundamental surface science studies on regular surfaces and heterogeneous catalysis in 
which defected surfaces are important.

** Description per file:

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

- 	JPCL_Supporting_Information.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

-	SupportingData.xlsx contains the data reported in figures S02, S03, S17, S19, S21 and S22

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)