Abstract
In this study, mechanisms of reduction reaction of carbon dioxide on Iron doped silicon nanocage are investigated in gas phase and water. The metal catalysts have several fundamental problems such as slow kinetics, high over potential, low performance and insignificant selectivity. The reaction pathways of carbon dioxide conversion to methanol are examined by theoretical methods in gas phase and water. The acceptable reaction pathway is identified from thermodynamic view point in gas phase ad water. Results indicated that the in carbon dioxide conversion to methanol the reaction step of 4 is the rate-limiting step. Results indicated that the over potential (−0.825 V) of reaction steps in gas phase and water is lower than metal catalysts (−1.116 V). The Iron doped silicon nanocage with low barrier energies and low over potential is proposed as efficient catalyst in gas phase and water.
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