<?xml version="1.0" encoding="utf-8"?>
<export-example>
  <doc>
    <id>4908</id>
    <completedYear>2022</completedYear>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>21667</pageFirst>
    <pageLast>21680</pageLast>
    <pageNumber>14</pageNumber>
    <edition/>
    <issue>Volume 126, Issue 51</issue>
    <volume>2022</volume>
    <type>article</type>
    <publisherName>ACS Publications</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2022-12-19</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Microscopic Diffusion of Atomic Hydrogen and Water in HER Catalyst MoS2 Revealed by Neutron Scattering</title>
    <abstract language="eng">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.</abstract>
    <parentTitle language="eng">The Journal of Physical Chemistry C</parentTitle>
    <identifier type="doi">10.1021/acs.jpcc.2c03848</identifier>
    <identifier type="issn">1932-7455</identifier>
    <identifier type="urn">urn:nbn:de:hbz:1010-opus4-49089</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <licence>Creative Commons - Namensnennung - Nicht kommerziell - Keine Bearbeitung</licence>
    <author>Vitalii Kuznetsov</author>
    <author>Leran Lu</author>
    <author>Michael Marek Koza</author>
    <author>Detleff Rogalla</author>
    <author>Varvara Foteinou</author>
    <author>Hans-Werner Becker</author>
    <author>Alexei Nefedov</author>
    <author>Franziska Traeger</author>
    <author>Peter Fouquet</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Binding energy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Diffusion</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Hydrogen</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Molecules</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray photoelectron spectroscopy</value>
    </subject>
    <collection role="institutes" number="FB 8">Ingenieur- und Naturwissenschaften</collection>
    <collection role="institutes" number="">Westfälisches Energieinstitut</collection>
    <thesisPublisher>Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-w-hs/files/4908/Kuznetsov_Microscopic_2022.pdf</file>
  </doc>
</export-example>
