Mechanisms of gas-phase carbonyl complexes M(CO)6 and M2(CO)10 (M = Mo, W) catalyzed WGSR are reported.
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The energetic span model is applied to reveal the kinetic behavior of the catalytic cycles.
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W2(CO)10 is considered as the most efficient catalyst of our research for WGSR.
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εd − EF value is useful as a qualitative activity descriptor in catalysis of WGSR.
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