Abstract
The efficient fixation and utilization of CO2 has been consistently pursued by chemists for decades.Although Cu-based catalysts,e.g.,Cu/ZnO/Al2O3,have been widely used in industry for methanol synthesis from CO2 hydrogenation (CO2 + 3H2 →H3COH+ H2O),many issues on the mechanism and the kinetics remain largely uncertain.For example,the surface site for CO2 activation and the synergetic effect between Cu and oxide have been hotly debated in literature.In the past few years,theoretical modeling on pure Cu surfaces and Cu/oxide interfaces has been utilized to provide insight into these important questions.Here we will review the recent theoretical advances on simulating this complex heterogeneous catalytic process with first principles density functional theory (DFT) calculations and kinetics modeling.The theoretical results on the mechanism and the kinetics are compared and summarized.
基金项目
This work was supported by the National Natural Science Foundation of China(20825311)
国家重点基础研究发展规划(973计划)(2011CB808500)
上海市科委资助项目(08DZ2270500)
Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institute of Higher Learning()
NETL
NSTL
万方数据