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- W2048897995 abstract "Abstract Preliminary calculations using the Density Functional Theory (DFT) method on saturated and unsaturated molybdenum‐sulfur clusters which model the active site of a molybdenum disulfide catalyst are reported. Creating an edge vacancy at molybdenum by removing sulfur atoms causes the energy of the HOMO to increase; the catalyst is a better electron donor. At the same time the charge density on basal sulfurs increases enhancing the ability of the basal plane to Interact with α‐orbitals of the thiophene molecule. Changes in the HOMO energies and the charge densities depend on the structure of the catalyst, In particular on the separation between unsaturated Mo atoms at the active site." @default.
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- W2048897995 date "1995-01-01" @default.
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- W2048897995 title "Computer Modelling of a Molybdenum Disulfide Catalyst: Density Functional Calculations on Molybdenum-Sulfur Clusters" @default.
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- W2048897995 doi "https://doi.org/10.1002/bscb.19951040416" @default.
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