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Fig. 2

image

BHLYP/6-311++G(d,p)-optimized geometries of the stationary points involved in the hydrogenation processes for a three-water-molecule cluster (W3): panel a) hydrogenation of CO on the C atom when CO interacts with W3 through the O atom, panel b) hydrogenation of CO on the C atom when CO interacts with W3 through the C atom, panel c) hydrogenation of H2CO on the C atom, panel d) hydrogenation of CO on the O atom when CO interacts with W3 through the C atom, and panel e) hydrogenation of H2CO on the O atom. AS refers to the CO···W3 + H zero-energy reference for panel a), to the OC···W3 + H zero-energy references for panels b) and d), and to the H2CO···W3 + H zero-energy references for panels c) and e). TS refers to the transition-state structures and PROD to the products. Distances in Å.

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