Microscopic Diffusion of Atomic Hydrogen and Water in HER Catalyst MoS2 Revealed by Neutron Scattering

  • The design of novel and abundant catalytic materials for electrolysis is crucial for reaching carbon neutrality of the global energy system. A deliberate approach to catalyst design requires both theoretical and experimental knowledge not only of the target reactions but also of the supplementary mechanisms affecting the catalytic activity. In this study, we focus on the interplay of hydrogen mobility and reactivity in the hydrogen evolution reaction catalyst MoS2. We have studied the diffusion of atomic hydrogen and water by means of neutron and X-ray photoelectron spectroscopies combined with classical molecular dynamics simulations. The observed interaction of water with single-crystal MoS2 shows the possibility of intercalation within volume defects, where it can access edge sites of the material. Our surface studies also demonstrate that atomic hydrogen can be inserted into MoS2, where it then occupies various adsorption sites, possibly favoring defect vicinities. The motion of H atoms parallel to the layers of MoS2 is fast with D ≈ 1 × 10−9 m2/s at room temperature and exhibits Brownian diffusion behavior with little dependence on temperature, i.e., with a very low diffusion activation barrier.

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Metadaten
Author:Vitalii KuznetsovORCiD, Leran LuORCiD, Michael Marek KozaORCiD, Detleff Rogalla, Varvara FoteinouORCiD, Hans-Werner BeckerORCiD, Alexei NefedovORCiD, Franziska TraegerORCiD, Peter FouquetORCiD
URN:urn:nbn:de:hbz:1010-opus4-49089
DOI:https://doi.org/10.1021/acs.jpcc.2c03848
ISSN:1932-7455
Parent Title (English):The Journal of Physical Chemistry C
Publisher:ACS Publications
Document Type:Article
Language:English
Date of Publication (online):2022/12/19
Year of first Publication:2022
Publishing Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Release Date:2026/01/05
Tag:Binding energy; Diffusion; Hydrogen; Molecules; X-ray photoelectron spectroscopy
Volume:2022
Issue:Volume 126, Issue 51
Page Number:14
First Page:21667
Last Page:21680
Institutes:Fachbereiche / Ingenieur- und Naturwissenschaften
Institute / Westfälisches Energieinstitut
Licence (German):Creative Commons - Namensnennung - Nicht kommerziell - Keine Bearbeitung
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