摘要
采用第一性原理的分子动力学对H_(2)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。PtO_(2)的还原反应路径有两条:一是由H_(2)先还原为PtO,再进一步还原为金属Pt;另外一种路径是PtO_(2)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PtO_(2)还原为金属Pt的活化能垒,其原因是PtO与H_(2)的反应轨道能级差高于PtO_(2)与H_(2)的反应轨道能级差,因此PtO与H_(2)间电子跃迁所需要的能量要高于PtO_(2)与H_(2)。
First-principles molecular dynamics was used to simulate the reduction reaction temperature of H_(2) 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 PtO_(2),one is the reduction from PtO_(2) to PtO,and then to metal Pt;the other path is the direct reduction of PtO_(2) to Pt.The reaction path is related to reaction pressure.The activation energy barrier of PtO reducing to Pt is higher than that of PtO_(2) reducing to metal Pt.Because the difference of the reaction orbital energy level between PtO and H_(2) is higher than that between PtO_(2) and H_(2),the electron transition between PtO and H_(2) requires more energy than that between PtO_(2) and H_(2).
作者
任强
袁海鸥
张成喜
叶蔚甄
李永祥
Ren Qiang;Yuan Haiou;Zhang Chengxi;Ye Weizhen;Li Yongxiang(SINOPEC Research Institute of Petroleum Processing Co.,Ltd.,Beijing 100083)
出处
《石油炼制与化工》
CAS
CSCD
北大核心
2024年第7期91-98,共8页
Petroleum Processing and Petrochemicals
基金
中国石油化工股份有限公司合作项目(121057)。
关键词
铂氧化物
氧化还原反应
分子模拟
platinum oxide
redox reaction
molecular simulation
