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- Title
Methane Dissociation Over the Rh-Decorated Ni(100) Surface: A Density Functional Theory Investigation.
- Authors
Suleiman, Ibrahim; Assaf, Niveen; Stockenhuber, Michael; Kennedy, Eric M.
- Abstract
The mechanism of methane dissociation on an Rh-decorated Ni(100) surface has been investigated Using density functional theory. The study includes the determination of the most stable adsorbate/adsorbent configurations of the species associated with subsequent reactions and generating the energy surface for CH4 dissociation process. The Rhdecorated Ni(100) surface was found to be more favorable for the process than the NiRh(111) configuration, mainly due to lower the activation energy of CH decomposition reaction by 48.5%, leading to a higher conversion of CH4 to carbon and hydrogen.
- Subjects
DENSITY functional theory; POTENTIAL energy surfaces; ACTIVATION energy; DISSOCIATION (Chemistry); DEHYDROGENATION; SORBENTS
- Publication
Jordanian Journal of Engineering & Chemical Industries (JJECI), 2021, Vol 4, Issue 2, p38
- ISSN
2616-9584
- Publication type
Article
- DOI
10.48103/jjeci452021