Ti化合物与石墨烯复合掺杂改善MgH2放氢性能模拟研究  

Simulation Study on the Improvement of MgH_(2)Hydrogen Evolution Performance by Ti Compound and Graphene Composite Doping

作　　者：李蔚 张毅然 陈树军[2,3] 张琳 付越 张宏阳[2] LI Wei;ZHANG Yiran;CHEN Shujun;ZHANG Lin;FU Yue;ZHANG Hongyang(Guangdong Institute of Special Equipment Inspection,Foshan 528000,China;College of Pipeline and Civil Engineering,China University of Petroleum(East China),Qingdao 266580,China;Qingdao Engineering Research Center of Efficient and Clean Utilization of Fossil Ener gy,Qingdao 266580,China;College of New Energy,China University of Petroleum(East China),Qingdao 266580,China)

机构地区：[1]广东省特种设备检测研究院,广东佛山528000 [2]中国石油大学(华东)储运与建筑工程学院,山东青岛266580 [3]青岛市化石能源高效清洁利用工程研究中心,山东青岛266580 [4]中国石油大学(华东)新能源学院,山东青岛266580

出　　处：《油气与新能源》2024年第6期26-33,共8页Petroleum and new energy

基　　金：国家自然科学基金项目“快速充放氢过程中氢气的吸附/脱附-流动扩散耦合机理研究”(52204078);广东省质量技术监督局科技项目“镁基复合储氢材料吸放氢性能试验及综合评价的研究”(2023CT01)。

摘　　要：为解决MgH_(2)放氢温度较高、放氢动力学缓慢的问题,借助第一性原理计算方法,模拟探究了Ti化合物与石墨烯复合掺杂对MgH_(2)放氢性能的影响。通过键长、键角和相互作用能的计算,发现Ti化合物与石墨烯复合掺杂MgH_(2)能更有效削弱MgH_(2)分子的Mg-H键,其中TiO_(2)/石墨烯的削弱作用最强。通过电荷差分密度计算,揭示MgH_(2)分子在不同Ti化合物/石墨烯表面的电荷转移情况。通过计算Mg_(4)H_(8)团簇在不同Ti化合物/石墨烯表面的放氢焓,证明TiO_(2)/石墨烯复合掺杂对MgH_(2)的放氢性能改善效果最佳。With the help of the first-principles calculation method,the paper simulates the effect of Ti compound and graphene co-doping on the hydrogen evolution performance of MgH_(2)to solve the problems of high temperature and slow dynamics of hydrogen evolution.It finds that MgH_(2)co-doped with Ti compound and graphene can weaken the Mg-H bond of MgH_(2)more effectively through the calculation of bond length,bond angle,and interaction energy,as well as the weakening effect of TiO_(2)/graphene is the strongest.It reveals the charge transfer of MgH_(2)molecules on different Ti compounds/graphene surfaces by charge differential density calculation and calculates the hydrogen desorption enthalpy of Mg_(4)H_(8)clusters on different Ti compound/graphene surfaces to proves that TiO_(2)/graphene has the best effect on improving the hydrogen desorption performance of MgH_(2).

关 键 词：储氢材料 MgH_(2) 石墨烯 第一性原理计算 

分 类 号：TK912[动力工程及工程热物理] TB34[一般工业技术—材料科学与工程]