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Quantum diffusion of H/D on Ni(111)—A partially adiabatic centroid MD study

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Publication details

JournalJournal of Chemical Physics
DateAccepted/In press - 18 Jan 2018
DateE-pub ahead of print - 2 Feb 2018
DatePublished (current) - 2 Feb 2018
Number of pages18
Pages (from-to)1-18
Early online date2/02/18
Original languageEnglish


We present the results of a theoretical study of H/D diffusion on a Ni(111) surface at a range of temperatures, from 250 K to 75 K. The diffusion is studied using both classical molecular dynamics and the partially adiabatic centroid molecular dynamics method. The calculations are performed with the hydrogen (or deuterium) moving in 3D across a static nickel surface using a novel Fourier interpolated potential energy surface which has been parameterized to density functional theory calculations. The results of the classical simulations are that the calculated diffusion coefficients are far too small and with too large a variation with temperature compared with experiment. By contrast, the quantum simulations are in much better agreement with experiment and show that quantum effects in the diffusion of hydrogen are significant at all temperatures studied. There is also a crossover to a quantum-dominated diffusive regime for temperatures below ∼150 K for hydrogen and ∼85 K for deuterium. The quantum diffusion coefficients are found to accurately reproduce the spread in values with temperature, but with an absolute value that is a little high compared with experiment.

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    Research areas

  • path integral molecular dynamics, hydrogen diffusion, ab initio calculation

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