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|Title:||Coking mechanism and promoter design for Ni-based catalysts: A first principles study|
Density functional theory
|Source:||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|
|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.|
|Source Title:||International Journal of Nanoscience|
|Appears in Collections:||Staff Publications|
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