ERIC Number: EJ740892
Record Type: Journal
Publication Date: 2006
Pages: 9
Abstractor: Author
ISBN: N/A
ISSN: ISSN-0270-4676
EISSN: N/A
Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil
Todorova, Teodora; Alexiev, Valentin; Weber, Thomas
Bulletin of Science, Technology and Society, v26 n4 p314-322 2006
Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of hydrogen; that is, an H[2] molecule dissociates on an MoS[2] catalyst surface into two hydrogen atoms, which react further with the catalyst surface under formation of either one Mo-H and one S-H (heterolytic) or of two S-H surface groups (homolytic). Our results favor the heterolytic adsorption of hydrogen. Ni- and Co-promoted MoS[2] have been considered to investigate the secondary promotional effect on the H[2] dissociation. The authors observed a negative secondary promotional influence on the H[2] dissociation in the case of Ni-promoted MoS[2], whereas Co shows a positive effect. (Contains 3 tables and 3 figures.)
Descriptors: Scientific Concepts, Chemistry, Geology, Computation, Structural Analysis (Science), Energy, Simulation, Molecular Structure
SAGE Publications. 2455 Teller Road, Thousand Oaks, CA 91320. Tel: 800-818-7243; Tel: 805-499-9774; Fax: 800-583-2665; e-mail: journals@sagepub.com; Web site: http://sagepub.com.
Publication Type: Journal Articles; Reports - Research
Education Level: N/A
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A