金属铂氧化物还原反应温度的模拟研究
SIMULATION STUDY ON REDOX REACTION TEMPERATURE OF PLATINUM OXIDE
任强 1袁海鸥 1张成喜 1叶蔚甄 1李永祥1
作者信息
- 1. 中石化石油化工科学研究院有限公司,北京 100083
- 折叠
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.
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 transiton between PtO and H2 requires more energy than that between PtO2 and H2.
关键词
铂氧化物/氧化还原反应/分子模拟Key words
platinum oxide/redox reaction/molecular simulation引用本文复制引用
基金项目
中国石油化工股份有限公司合作项目(121057)
出版年
2024
NETL
NSTL
万方数据