Fig. 2: Theoretical analysis of Lewis acidic combination of spatially intimate In5 and In4…In4. | Nature Communications

Fig. 2: Theoretical analysis of Lewis acidic combination of spatially intimate In5 and In4…In4.

From: Indirect methanol synthesis from CO2 through high-efficient dimethyl carbonate hydrogenation as a bridge below 100°C

Fig. 2: Theoretical analysis of Lewis acidic combination of spatially intimate In5 and In4…In4.

a Optimized structure of In6, In5 and In4+1 on the In2O3(111) surface and optimized structure of In4…In4 the In2O3(111) surface with one oxygen vacancy. b Optimized H2 adsorption on In6, In5, In4+1 and In4…In4 of the In2O3(111) surface. c H2 dissociation on In5, In4+1 and In4…In4 of the In2O3(111) surface. d Optimized DMC adsorption on In6, In5, In4+1 and In4…In4 of the In2O3(111) surface. e Relative energy for DMC hydrogenation via the In5 site and In4…In4 pairs. Inset: Differential charge density for the DMC adsorbed on the In5 site and In4…In4 pairs.

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