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|Title:||First principles based design of a Ni catalyst with improved stability||Authors:||Jing, X.
|Issue Date:||2008||Citation:||Jing, X.,Saeys, M. (2008). First principles based design of a Ni catalyst with improved stability. AIChE 100 - 2008 AIChE Annual Meeting, Conference Proceedings : -. ScholarBank@NUS Repository.||Abstract:||To develop a molecular level understanding of the coking mechanism on Ni catalysts, the stability of different forms of carbon that can exist on Ni catalyst and the kinetics of carbon diffusion were studied. On-surface carbon atoms were relatively unstable with binding energies of around - 660 kJ/mole. Extended graphene islands were the most stable form of carbon on a Ni catalyst, with a carbon binding energy of -760 kJ/mole. The presence of subsurface carbon significantly decreased the activity of Ni catalysts and increased the calculated methane activation energy from 80 kJ/mole to about 140 kJ/mole. Promotion with 1.0 wt% boron reduced the first order deactivation rate coefficient by a factor of 3, and enhanced the initial conversion from 56 to 61%. This is an abstract of a paper presented at the AIChE Annual Meeting (Philadelphia, PA 11/16-21/2008).||Source Title:||AIChE 100 - 2008 AIChE Annual Meeting, Conference Proceedings||URI:||http://scholarbank.nus.edu.sg/handle/10635/74589||ISBN:||9780816910502|
|Appears in Collections:||Staff Publications|
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