DC Field | Value | Language |
---|---|---|
dc.contributor.author | Jeon, Seokmin | ko |
dc.contributor.author | Kim, Minho | ko |
dc.contributor.author | Doak, Peter W. | ko |
dc.contributor.author | Atwater, Harry A. | ko |
dc.contributor.author | Kim, Hyungjun | ko |
dc.date.accessioned | 2020-03-19T02:25:08Z | - |
dc.date.available | 2020-03-19T02:25:08Z | - |
dc.date.created | 2020-02-13 | - |
dc.date.created | 2020-02-13 | - |
dc.date.created | 2020-02-13 | - |
dc.date.issued | 2019-02 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY C, v.123, no.5, pp.2964 - 2972 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10203/272656 | - |
dc.description.abstract | The adsorption and decomposition mechanisms for 1-propanethiol on a Ga-rich GaP(001) (2 X 4) surface are investigated at an atomic level using scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy, and density functional theory (DFT) calculations. Using a combination of experimental and theoretical tools, we probe the detailed structures and energetics of a series of reaction intermediates in the thermal decomposition pathway from 130 to 773 K. At 130 K, the propanethiolate adsorbates are observed at the edge gallium sites, with the thiolate-Ga bonding configuration maintained up to 473 K. Further decomposition produces two new surface features, Ga-S-Ga and P-propyl species at 573 K. Finally, S-induced (1 x 1) and (2 X 1) reconstructions are observed at 673-773 K, which are reportedly associated with arrays of surface Ga-S-Ga bonds and subsurface diffusion of S. To understand the observed site selectivity on the hydrogen dissociation of the thiol molecule at 130 K, the two most likely dissociation pathways (Ga-P vs Ga-Ga dimer sites) are investigated using DFT Gibbs energy calculations. While the theory predicts the kinetic advantage for the dissociation reaction occurring on the Ga-P dimer (Lewis acid-base combination), we only observed dissociation products on the Ga-Ga dimer (Lewis acid). The DFT calculations clarify that the reversible thiolate diffusion along the Ga dimer row prevents recombinative desorption, which is probable on the Ga P dimer. Together with experimental and theoretical results, we suggest a thermal decomposition mechanism for the thiol molecule with atomic-level structural details. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Probing Surface Chemistry at an Atomic Level: Decomposition of 1-Propanethiol on GaP(001) (2 x 4) Investigated by STM, XPS, and DFT | - |
dc.type | Article | - |
dc.identifier.wosid | 000458348600029 | - |
dc.identifier.scopusid | 2-s2.0-85061268183 | - |
dc.type.rims | ART | - |
dc.citation.volume | 123 | - |
dc.citation.issue | 5 | - |
dc.citation.beginningpage | 2964 | - |
dc.citation.endingpage | 2972 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY C | - |
dc.identifier.doi | 10.1021/acs.jpcc.8b10993 | - |
dc.contributor.localauthor | Kim, Hyungjun | - |
dc.contributor.nonIdAuthor | Jeon, Seokmin | - |
dc.contributor.nonIdAuthor | Doak, Peter W. | - |
dc.contributor.nonIdAuthor | Atwater, Harry A. | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | SCANNING-TUNNELING-MICROSCOPY | - |
dc.subject.keywordPlus | INITIO MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | GAAS 001 | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | H2S | - |
dc.subject.keywordPlus | RECONSTRUCTION | - |
dc.subject.keywordPlus | PASSIVATION | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | EFFICIENCY | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.