Data for: Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modelling Outlook
Description
This repository has additional data for the paper: Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modelling Outlook Sidra Munir*,1, Khoa Minh Ta1, Thomas Smith1, Lisa J. Gillie1, David J. Cooke1, Stephen C. Parker,2 and Marco Molinari*,1 1Department of Physical and Life Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH, UK 2Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK *Corresponding authors: sidra.munir@hud.ac.uk, m.molinari@hud.ac.uk A list of adsorption configurations are provided in the paper. Miller indices {hkl} represent {100}, {110}, {111} stochiometric (S) surfaces. X% represent an unstrained (0%) and strain (-5% - 5%) imposed on the surfaces. The formula H2O represents the adsorbed species. The letter M and D represent the molecular and dissociative adsorption of H2O molecule. 1, 2, 3, 4 adsorbed water molecule corresponds to 25, 50, 75 and 100% water coverage. The detail on how this data is generated can be found in the manuscript. CONTCAR files in the text format are produced using the Vienna Ab initio Simulation Package (VASP) code.[1-3] The raw VASP energies of the said configurations are provided in the table below. References [1] Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B. 1996, 54(16), 11169–11186. [2] Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B. 1993, 47(1), 558–561. [3] Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6(1), 15–50.