Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

Le, JiaboIannuzzi, MarcellaCuesta, AngelCheng, Jun2017-07-062017-07-062017-07-07Le, J, Iannuzzi, M, Cuesta, A & Cheng, J 2017, 'Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics', Physical Review Letters, vol. 119, no. 1, 016801. https://doi.org/10.1103/PhysRevLett.119.0168010031-9007ORCID: /0000-0003-4243-1848/work/47846871http://hdl.handle.net/2164/8931J. Le thanks University of Aberdeen for a PhD studentship. We thank the UKCP consortium program on ARCHER, and Maxwell at University of Aberdeen for computing time. J. C. is grateful for funding support by the National Natural Science Foundation of China (Grant No. 21373166 and 21621091), and the Thousand Youth Talents Program of China.6590787engQC PhysicsQCDetermining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular DynamicsJournal article10.1103/PhysRevLett.119.0168011191