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The defects of MoS 2 were investigated for activation of hydrogen using density functional theory by modeling the molybdenum disulfide monomer, small clusters, and edges in periodic structures. Attachment of H 2 to the MoS 2 molecule was studied in detail, and several structures were found by optimization methods. A dihydride with the hydrogen atoms far apart was determined...
The defect structure of 2H-MoS 2 is examined by density functional methods, and the results are compared with experiment where available. The defects considered range from edge structures to clusters of decreasing size to the single MoS 2 molecule. Stability of the edges is found to be in the order (101x) (most stable)>(121x)>(1210)>(1010), where the inclination index x=3...
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