Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 김경학 | - |
dc.date.accessioned | 2021-10-25T02:05:13Z | - |
dc.date.available | 2021-10-25T02:05:13Z | - |
dc.date.issued | 2020-04 | - |
dc.identifier.citation | APPLIED SURFACE SCIENCE, v. 510, article no. 145349 | en_US |
dc.identifier.issn | 0169-4332 | - |
dc.identifier.issn | 1873-5584 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0169433220301057?via%3Dihub | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/165686 | - |
dc.description.abstract | The density functional theory (DFT) calculations were performed to investigate the catalytic activities of Pd, Cu, and PdxCuy alloy catalysts for N2O reduction reaction (NRR). The activation and dissociation of N2O on PdxCuy catalysts were explored. The rate-determining step for the NRR was the dissociation of N2O into N2 and O. The electronic structure of PdxCuy alloys was determined by both ligand and strain effects, but was not closely related to the catalytic activity for NRR because two kinds of surface Pd and Cu atoms are differently involved in active sites for molecular adsorption and dissociation. Owing to the different role of Pd and Cu in NRR, the PdCu catalyst had both strong N2O adsorption strength and easier N2O dissociation than did pure and Pd3Cu catalysts, and therefore had the highest catalytic activity for NRR among the PdxCuy alloy catalysts. These fundamental findings were further applied to predict the thermal and electrochemical NRR. | en_US |
dc.description.sponsorship | This research was financially supported by the Ministry of Trade, Industry & Energy (MOTIE) of the Republic of Korea (No. 20173020032120) and the Basic Science Research Program (NRF-2018R1A2B2002875) through the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT). This work was also supported by the Super Computing center/KISTI with supercomputing resource including technical support (KSC-2018-C3-0021). The earth image of sun rising over planet earth, which was used for table of content, was taken from the website of Jooinn under permission. | en_US |
dc.language.iso | en | en_US |
dc.publisher | ELSEVIER | en_US |
dc.subject | N2O reduction reaction | en_US |
dc.subject | Density functional theory (DFT) | en_US |
dc.subject | PuxCuy alloy | en_US |
dc.subject | Metal catalyst | en_US |
dc.title | Catalytic decomposition of N2O on PdxCuy alloy catalysts: A density functional theory study | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1016/j.apsusc.2020.145349 | - |
dc.relation.journal | APPLIED SURFACE SCIENCE | - |
dc.contributor.googleauthor | Kim, Kyeounghak | - |
dc.contributor.googleauthor | Baek, Seungyeon | - |
dc.contributor.googleauthor | Kim, Jae Jeong | - |
dc.contributor.googleauthor | Han, Jeong Woo | - |
dc.relation.code | 2020054238 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DEPARTMENT OF CHEMICAL ENGINEERING | - |
dc.identifier.pid | chemekim | - |
dc.identifier.researcherID | AAQ-3553-2020 | - |
dc.identifier.orcid | https://orcid.org/0000-0003-1297-6038 | - |
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