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A density functional theory calculation has been carried out to investigate the mechanism of W(CO)6 and W2(CO)10 catalyzed water-gas-shift reaction (WGSR). The calculations indicate that the bimetallic catalyst (W2(CO)10) would be likely to be more highly active than the mononuclear metal-based catalyst (W(CO)6) due to the possibility of metal–metal cooperativity in reducing the barriers for the WGSR...
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