Fig. 4: DFT calculations on methanol dissociation and migration, and the methoxycarbonyl (COOMe) pathway to yield esters. | Nature Communications

Fig. 4: DFT calculations on methanol dissociation and migration, and the methoxycarbonyl (COOMe) pathway to yield esters.

From: Ambient-pressure alkoxycarbonylation for sustainable synthesis of ester

Fig. 4

a Energy profiles for adsorptive dissociation of methanol on Nb2O5 and NbOx, respectively. b Energy profiles for migration of *OCH3 and *H species from NbOx support to Ru surface, respectively. c Energy profiles for the methoxycarbonyl pathway to yield linear- or branched-selective esters. The x-axis shows the reaction intermediates and transition states (TS); the y-axis shows the relative energy of each state. Nb, O, C and H atoms are shown in green, red, gray and white, respectively.

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