Please use this identifier to cite or link to this item:
|Title:||Coking mechanism and promoter design for Ni-based catalysts: A first principles study|
Density functional theory
|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|
|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|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Dec 12, 2018
checked on Nov 3, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.