The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

Le, JiaboCuesta Ciscar, AngelCheng, Jun2018-09-102018-09-102018-06-15Le, J, Cuesta Ciscar, A & Cheng, J 2018, 'The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics', Journal of Electroanalytical Chemistry, vol. 819, pp. 87-94. https://doi.org/10.1016/j.jelechem.2017.09.0021572-6657ORCID: /0000-0003-4243-1848/work/47846857http://hdl.handle.net/2164/11060J. Le thanks the College of Physical Sciences, University of Aberdeen for a PhD studentship. Calculations were performed on ARCHER, the UK’s high end computing resource, as part of a grant to the UKCP consortium, and on the computing cluster Maxwell at the University of Aberdeen. J. C. is grateful for funding support by the National Natural Science Foundation of China (Grants No. 21373166 and 21621091), and the Thousand Youth Talents Program of China.82646398engmetal water interfaceDFTMDWater structureQD ChemistryQDThe structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamicsJournal article10.1016/j.jelechem.2017.09.002https://www.sciencedirect.com/science/article/pii/S1572665717306239819