NotesFAQContact Us
Collection
Advanced
Search Tips
Descriptor
Chemistry1
Computation1
Energy1
Geology1
Molecular Structure1
Scientific Concepts1
Simulation1
Structural Analysis (Science)1
Source
Bulletin of Science,…1
Author
Alexiev, Valentin1
Todorova, Teodora1
Weber, Thomas1
Publication Type
Journal Articles1
Reports - Research1
Education Level
Audience
Location
Laws, Policies, & Programs
Assessments and Surveys
What Works Clearinghouse Rating
Showing one result Save | Export
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
Peer reviewed Peer reviewed
Direct linkDirect link
Todorova, Teodora; Alexiev, Valentin; Weber, Thomas – Bulletin of Science, Technology and Society, 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…
Descriptors: Scientific Concepts, Chemistry, Geology, Computation