Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111)
- URL: http://arxiv.org/abs/2008.12717v4
- Date: Mon, 25 Jan 2021 10:38:11 GMT
- Title: Atomic Resonant Tunneling in the Surface Diffusion of H Atoms on Pt(111)
- Authors: Cheng Bi and Yong Yang
- Abstract summary: We numerically calculate the quantum probability of H transferring across the surface potential fields.
The role of nuclear quantum effects (NQEs) on the surface reactions involving H is investigated.
For barrier-crossing processes where the Arrhenius type relation applies, we show the existence of a nonzero low-temperature limit of rate constant.
- Score: 3.662998956108236
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: The quantum motions of hydrogen (H) atoms play an important role in the
dynamical properties and functionalities of condensed phase materials as well
as biological systems. In this work, based on the transfer matrix method and
first-principles calculations, we study the dynamics of H atoms on Pt(111)
surface and numerically calculate the quantum probability of H transferring
across the surface potential fields. Atomic resonant tunneling (ART) is
demonstrated along a number of diffusion pathways. Owing to resonant tunneling,
anomalous rate of transfer is predicted for H diffusion along certain path at
low temperatures.The role of nuclear quantum effects (NQEs) on the surface
reactions involving H is investigated, by analyzing the probabilities of
barrier-crossing. The effective barrier is significantly reduced due to quantum
tunneling, and decreases monotonically with temperature within a certain
region. For barrier-crossing processes where the Arrhenius type relation
applies, we show the existence of a nonzero low-temperature limit of rate
constant, which indicates the nontrivial activity of H-involved reactions at
cryogenic conditions.
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