金属铂氧化物还原反应温度的模拟研究

石油炼制与化工 ›› 2024, Vol. 55 ›› Issue (7): 91-98.

金属铂氧化物还原反应温度的模拟研究

任强,袁海鸥,张成喜,叶蔚甄,李永祥

中石化石油化工科学研究院有限公司

收稿日期:2023-11-09 修回日期:2024-03-22 出版日期:2024-07-12 发布日期:2024-06-28
通讯作者: 任强 E-mail:renqiang.ripp@sinopec.com
基金资助:
中石化股份公司资助项目

SIMULATION STUDY ON REDOX REACTION TEMPERATURE OF PLATINUM OXIDE

Received:2023-11-09 Revised:2024-03-22 Online:2024-07-12 Published:2024-06-28
Contact: Ren Qiang E-mail:renqiang.ripp@sinopec.com

摘要/Abstract

摘要： 采用第一性原理的分子动力学对H₂和金属铂氧化物的还原反应温度进行了模拟计算，同时对其反应机理进行了探讨。计算结果表明，从减少能耗的角度出发，金属铂氧化物还原反应发生的适合温度在250℃左右。PtO₂的还原反应路径有两条：一是由H₂先还原为PtO，再进一步还原为金属Pt；另外一种路径是PtO₂由H₂直接还原为金属Pt，反应路径的选择与反应压力有关。PtO还原为Pt的活化能垒高于PtO₂还原为金属Pt的活化能垒，其原因是PtO与H₂的反应轨道能级差高于PtO₂与H₂的反应轨道能级差，因此PtO与H2间电子跃迁所需要的能量要高于PtO₂与H₂。

关键词: 铂氧化物, 氧化还原反应, 分子模拟

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

任强袁海鸥张成喜叶蔚甄李永祥. 金属铂氧化物还原反应温度的模拟研究[J]. 石油炼制与化工, 2024, 55(7): 91-98.

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