Mechanistic Study on Water Splitting Reactions by Small Silicon Clusters Si3 X, X = Si, Be, Mg, Ca

The Journal of Physical Chemistry. a
Tran Dieu Hang, Minh Tho Nguyen

Abstract

Interaction, dissociation, and dehydrogenation reactions of water monomer and dimer with pure and mixed tetrameric silicon clusters Si3X with X = Si, Be, Mg, Ca were investigated using high accuracy quantum chemical calculations. While geometries were optimized using the DFT/B3LYP functional with the aug-cc-pVTZ basis set, reaction energy profiles were constructed making use of the coupled-cluster theory with extrapolation to complete basis set, CCSD(T)/CBS. Cleavage of the O-H bond in water dimer is found to be more favored than that of water monomer in the reaction with Si4. The water acceptor monomer in water dimer performs as an internal catalyst facilitating H atom transfer to form H2. Adsorption of water dimer on Si3X clusters mostly takes place upon interaction of the donor water molecule with Si cluster. Water dimer adsorbs more strongly on Si3M than on Si4. The most stable complexes obtained upon interaction of water dimer with Si3M mainly arise from M-O interaction in preference over a Si-O connection. Substitution of a Si atom in Si4 by an earth alkaline metal induces a substantial reduction of the energy barrier for the (rate-limiting) first O-H bond cleavage of water dimer. The most remarkable achievement upon dopi...Continue Reading

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Citations

Oct 27, 2020·Physical Chemistry Chemical Physics : PCCP·Alexandre C R GomesBreno R L Galvão

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