Abstract
This supplementary information contains the files necessary to reproduce DFT calculations contained in the publication titled "Dehydrogenation of ammonia on free-standing and epitaxial hexagonal boron nitride", published in Physical Chemistry Chemical Physics (PCCP) (DOI: 10.1039/d2cp01392d). Please see the README for coordinate files and corresponding total energies of all structures in the article including geometry optimizations and transition states of the reaction mechanisms using the CASTEP program. This work made use of ARCHER2, the UK’s national high-performance computing service, via the UK’s HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/R029431) and Eureka, the University of Surrey’s High-Performance Computing facility.