SIMULATION STUDY ON REDOX REACTION TEMPERATURE OF PLATINUM OXIDE

Abstract

Abstract: 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 transition between PtO and H₂ requires more energy than that between PtO₂ and H₂.

Key words: platinum oxide, redox reaction, molecular simulation

References

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