Enhanced Selectivity to H-2 Formation in Decomposition of HCOOH on the Ag-19@Pd-60 Core-Shell Nanocluster from First-Principles
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Cho, Jinwon | - |
dc.contributor.author | Lee, Sangheon | - |
dc.contributor.author | Han, Jonghee | - |
dc.contributor.author | Yoon, Sung Pil | - |
dc.contributor.author | Nam, Suk Woo | - |
dc.contributor.author | Choi, Sun Hee | - |
dc.contributor.author | Hong, Seong-Ahn | - |
dc.contributor.author | Lee, Kwan-Young | - |
dc.contributor.author | Ham, Hyung Chul | - |
dc.date.accessioned | 2021-09-04T11:56:35Z | - |
dc.date.available | 2021-09-04T11:56:35Z | - |
dc.date.created | 2021-06-18 | - |
dc.date.issued | 2015-10 | - |
dc.identifier.issn | 1533-4880 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/92292 | - |
dc.description.abstract | In this study, using spin-polarized density functional theory calculation we examined the origin of enhanced catalytic activity toward H-2 production from HCOOH in Ag-19@Pd-60 core shell nanoclusters (a 79-atom truncated octahedral cluster models). First, we find that the Pd monolayer shell on the Ag core can greatly enhance the selectivity to H-2 formation via HCOOH decomposition compared to the pure Pd-79 cluster by substantially reducing the binding energy of key intermediate HCOO and in turn the barrier for dehydrogenation. This activity enhancement is related to the modification of d states in the Pd monolayer shell by the strong ligand effect between Ag core and Pd shell, rather than the tensile strain effect by Ag core. In particular, the absence of dz(2)-r(2) density of states near the Fermi level in the Pd monolayer shell (which originated from the substantial charge transfer from Ag to Pd) is the main reason for the increased H-2 production from HCOOH decomposition. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | AMER SCIENTIFIC PUBLISHERS | - |
dc.subject | FORMIC-ACID DECOMPOSITION | - |
dc.subject | HYDROGEN | - |
dc.subject | PD | - |
dc.subject | CATALYST | - |
dc.subject | DFT | - |
dc.title | Enhanced Selectivity to H-2 Formation in Decomposition of HCOOH on the Ag-19@Pd-60 Core-Shell Nanocluster from First-Principles | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Nam, Suk Woo | - |
dc.contributor.affiliatedAuthor | Lee, Kwan-Young | - |
dc.identifier.doi | 10.1166/jnn.2015.11442 | - |
dc.identifier.scopusid | 2-s2.0-84947286928 | - |
dc.identifier.wosid | 000365554600150 | - |
dc.identifier.bibliographicCitation | JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.15, no.10, pp.8233 - 8237 | - |
dc.relation.isPartOf | JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY | - |
dc.citation.title | JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY | - |
dc.citation.volume | 15 | - |
dc.citation.number | 10 | - |
dc.citation.startPage | 8233 | - |
dc.citation.endPage | 8237 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.subject.keywordPlus | FORMIC-ACID DECOMPOSITION | - |
dc.subject.keywordPlus | HYDROGEN | - |
dc.subject.keywordPlus | PD | - |
dc.subject.keywordPlus | CATALYST | - |
dc.subject.keywordPlus | DFT | - |
dc.subject.keywordAuthor | First-Principles | - |
dc.subject.keywordAuthor | Ag-Pd Core-Shell | - |
dc.subject.keywordAuthor | H-2 Formation | - |
dc.subject.keywordAuthor | HCOOH | - |
dc.subject.keywordAuthor | Selectivity | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
(02841) 서울특별시 성북구 안암로 14502-3290-1114
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.