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Article: Strain Engineering of a Defect-Free, Single-Layer MoS2 Substrate for Highly Efficient Single-Atom Catalysis of CO Oxidation

TitleStrain Engineering of a Defect-Free, Single-Layer MoS2 Substrate for Highly Efficient Single-Atom Catalysis of CO Oxidation
Authors
Keywordssingle-atom catalysts
defect-free 2H-MoS2
strain engineering
electronic metal−substrate interactions
CO oxidation
Issue Date2019
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/aamick
Citation
ACS Applied Materials & Interfaces, 2019, v. 11 n. 36, p. 32887-32894 How to Cite?
AbstractSingle-atom catalysts (SACs) are of great scientific and technical importance due to their low cost, high site density, and high specificity to enhance chemical reactions. Nevertheless, a major issue that severely limits the practical exploration of SACs is their instability, i.e., the preference of sintering and clustering over a defect-free substrate during operation. Here, we employ first-principles calculations to investigate how substrate engineering can stabilize SACs by strain-tuning the electronic interactions between the metal and the substrate using two Pd adatoms on a defect-free, single-layer MoS2 as a typical example. It is identified that the Pd2 dimer is prone to dissociate and form highly efficient SACs for CO oxidation due to the enhanced charge transfer and orbital hybridization with the MoS2 substrate under a suitable tensile strain. The straining induces a semiconductive-to-metallic phase transition of the substrate. Moreover, low-cost elements, such as Ag, Ni, Cu, and Cr, can also be stabilized into high-performance SACs for CO oxidation with tunable reaction barriers by straining. The present findings offer a new avenue to inhibit the transition metal atoms from clustering into nanoclusters/particles and provide a clear guidance for the development of highly cost-efficient and stable SACs on defect-free substrates.
Persistent Identifierhttp://hdl.handle.net/10722/289656
ISSN
2019 Impact Factor: 8.758
2015 SCImago Journal Rankings: 2.381

 

DC FieldValueLanguage
dc.contributor.authorZhu, Y-
dc.contributor.authorZhao, K-
dc.contributor.authorShi, J-
dc.contributor.authorRen, X-
dc.contributor.authorZhao, X-
dc.contributor.authorShang, Y-
dc.contributor.authorXue, X-
dc.contributor.authorGuo, H-
dc.contributor.authorDuan, X-
dc.contributor.authorHe, H-
dc.contributor.authorGuo, Z-
dc.contributor.authorLi, S-
dc.date.accessioned2020-10-22T08:15:37Z-
dc.date.available2020-10-22T08:15:37Z-
dc.date.issued2019-
dc.identifier.citationACS Applied Materials & Interfaces, 2019, v. 11 n. 36, p. 32887-32894-
dc.identifier.issn1944-8244-
dc.identifier.urihttp://hdl.handle.net/10722/289656-
dc.description.abstractSingle-atom catalysts (SACs) are of great scientific and technical importance due to their low cost, high site density, and high specificity to enhance chemical reactions. Nevertheless, a major issue that severely limits the practical exploration of SACs is their instability, i.e., the preference of sintering and clustering over a defect-free substrate during operation. Here, we employ first-principles calculations to investigate how substrate engineering can stabilize SACs by strain-tuning the electronic interactions between the metal and the substrate using two Pd adatoms on a defect-free, single-layer MoS2 as a typical example. It is identified that the Pd2 dimer is prone to dissociate and form highly efficient SACs for CO oxidation due to the enhanced charge transfer and orbital hybridization with the MoS2 substrate under a suitable tensile strain. The straining induces a semiconductive-to-metallic phase transition of the substrate. Moreover, low-cost elements, such as Ag, Ni, Cu, and Cr, can also be stabilized into high-performance SACs for CO oxidation with tunable reaction barriers by straining. The present findings offer a new avenue to inhibit the transition metal atoms from clustering into nanoclusters/particles and provide a clear guidance for the development of highly cost-efficient and stable SACs on defect-free substrates.-
dc.languageeng-
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/aamick-
dc.relation.ispartofACS Applied Materials & Interfaces-
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in [JournalTitle], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].-
dc.subjectsingle-atom catalysts-
dc.subjectdefect-free 2H-MoS2-
dc.subjectstrain engineering-
dc.subjectelectronic metal−substrate interactions-
dc.subjectCO oxidation-
dc.titleStrain Engineering of a Defect-Free, Single-Layer MoS2 Substrate for Highly Efficient Single-Atom Catalysis of CO Oxidation-
dc.typeArticle-
dc.identifier.emailGuo, Z: zxguo@hku.hk-
dc.identifier.authorityGuo, Z=rp02451-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/acsami.9b06435-
dc.identifier.pmid31429270-
dc.identifier.scopuseid_2-s2.0-85072058675-
dc.identifier.hkuros317103-
dc.identifier.volume11-
dc.identifier.issue36-
dc.identifier.spage32887-
dc.identifier.epage32894-
dc.publisher.placeUnited States-

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