Vis enkel innførsel

dc.contributor.authorNiu, Juntian
dc.contributor.authorRan, Jingyu
dc.contributor.authorChen, De
dc.date.accessioned2021-03-09T08:13:49Z
dc.date.available2021-03-09T08:13:49Z
dc.date.created2020-10-27T12:06:11Z
dc.date.issued2020
dc.identifier.citationApplied Surface Science. 2020, 513 .en_US
dc.identifier.issn0169-4332
dc.identifier.urihttps://hdl.handle.net/11250/2732270
dc.description.abstractCO2 reforming of methane (DRM) is a promising reaction for the carbon cycle in nature. Ni was found to be active in this process. However, single component Ni catalysts cannot meet the stability, activity and selectivity demands simultaneously. This paper presents a systematical density functional theory study to investigate the catalytic performance of Ni@Pt(1 1 1) core-shell surface compared with Ni(1 1 1) and Pt(1 1 1) in methane dry reforming. Two ways of O* and OH* assisted CH4 dehydrogenation are considered in present work. CH4 direct dissociation is more favored on Ni, while OH*-assisted CH4 dehydrogenation is more competitive to proceed on Pt and Ni@Pt compared with direct way. Furthermore, Ni@Pt provides much less energy-demanding pathways for both CH and C oxidation, under the assistance of O* or OH*. Therefore, CH is much easier to be oxidized rather than decomposition into carbon on this surface, meanwhile, it is beneficial for carbon elimination and shows promising anti-carbon formation performance. Finally, free energy profiles are plotted at 1000 K and dominant reaction mechanisms of DRM conditions are proposed on three surfaces, respectively. On Ni(1 1 1), O* generated from CO2 direct dissociation could provide dominant oxidant for CH* oxidation, while on Pt(1 1 1) and Ni@Pt, OH* originated from CO2 H-assisted dissociation acted as the major oxidant for CH* oxidation. This work sheds some light on dominant reaction pathway and surface carbon formation, which could provide new mechanistic insight into CO2 reforming methane on Ni-core/Pt-shell surface.en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.no*
dc.titleUnderstanding the mechanism of CO2 reforming of methane to syngas on Ni@Pt surface compared with Ni(1 1 1) and Pt(1 1 1)en_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.source.pagenumber0en_US
dc.source.volume513en_US
dc.source.journalApplied Surface Scienceen_US
dc.identifier.doi10.1016/j.apsusc.2020.145840
dc.identifier.cristin1842568
dc.description.localcode"© 2020. This is the authors’ accepted and refereed manuscript to the article. Locked until 19.2.2022 due to copyright restrictions. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ "en_US
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel

Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal
Med mindre annet er angitt, så er denne innførselen lisensiert som Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal