First-principles molecular dynamics was used to simulate the reduction reaction temperature of H2 and platinum oxide,and the reaction mechanism was discussed.The results showed that the suitable temperature for platinum oxide reduction reaction was about 250 ℃ from the point of view of reducing energy consumption.There are two pathways for the reduction of PtO2,one is the reduction from PtO2 to PtO,and then to metal Pt;the other path is the direct reduction of PtO2 to Pt.The reaction path is related to reaction pressure.The activation energy barrier of PtO reducing to Pt is higher than that of PtO2 reducing to metal Pt.Because the difference of the reaction orbital energy level between PtO and H2 is higher than that between PtO2 and H2,the electron transiton between PtO and H2 requires more energy than that between PtO2 and H2.
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