132 research outputs found
A dimer path for CO dissociation on PtSn
Get PDFDensity functional theory calculations are used to investigate CO adsorption, dissociation and SnOX formation on Pt3Sn. We find that direct CO dissociation is prevented by high activation energies. An energetically feasible path is instead CO dimer formation followed by C-O bond cleavage. Dimers are formed in the presence of Sn adatoms which effectively stabilize anionic OCCO- species. The presence of Sn adatoms is crucial as dimers are unstable on Pt-only systems. The proposed mechanism may explain recent experimental observations of SnOX and C-C formation as PtxSn is exposed to CO
Design of enantioselective catalysts in MOF architectures : a combined theoretical and experimental approach
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Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites
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Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
Get PDFAssembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion
Get PDFAssessment of a computationally efficient protocol for the study of adsorption complexes in zeolites
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