Please use this identifier to cite or link to this item:
https://doi.org/10.1142/S0219581X07004389
DC Field | Value | |
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dc.title | Coking mechanism and promoter design for Ni-based catalysts: A first principles study | |
dc.contributor.author | Jing, X. | |
dc.contributor.author | Saeys, M. | |
dc.date.accessioned | 2014-06-17T07:37:23Z | |
dc.date.available | 2014-06-17T07:37:23Z | |
dc.date.issued | 2007-04 | |
dc.identifier.citation | Jing, X., Saeys, M. (2007-04). Coking mechanism and promoter design for Ni-based catalysts: A first principles study. International Journal of Nanoscience 6 (2) : 131-135. ScholarBank@NUS Repository. https://doi.org/10.1142/S0219581X07004389 | |
dc.identifier.issn | 0219581X | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/63601 | |
dc.description.abstract | Based on a first principles study of the interaction of carbon with Ni(111), a new way is proposed to improve the coking resistance of Ni-based catalysts. Three forms of chemisorbed carbon - on-surface carbon atoms, bulk nickel carbide and graphene - are distinguished and their relative stability is studied. At low coverages, on-surface carbon atoms will diffuse to the Ni bulk until saturation at a C:Ni mole fraction of about 1:2. The formation of the carbide will affect the catalytic properties of Ni and might lead to catalyst deactivation. When the on-surface carbon can accumulate to high coverages, formation of a graphene overlayer becomes preferred, leading to surface blocking and catalyst deactivation. Boron was found to be a potential promoter to prevent coking of Ni-based catalysts by effectively blocking the diffusion of carbon into the Ni bulk. © World Scientific Publishing Company. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1142/S0219581X07004389 | |
dc.source | Scopus | |
dc.subject | Carbon chemisorption | |
dc.subject | Catalysis | |
dc.subject | Catalyst development | |
dc.subject | Coking | |
dc.subject | Density functional theory | |
dc.subject | Ni catalyst | |
dc.type | Article | |
dc.contributor.department | CHEMICAL & BIOMOLECULAR ENGINEERING | |
dc.description.doi | 10.1142/S0219581X07004389 | |
dc.description.sourcetitle | International Journal of Nanoscience | |
dc.description.volume | 6 | |
dc.description.issue | 2 | |
dc.description.page | 131-135 | |
dc.identifier.isiut | 000255632100008 | |
Appears in Collections: | Staff Publications |
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