PHOSPHONIC ACID MODIFICATION TO MOLYBDENUM ATOM CATALYST FOR CO2 HYDROGENATION ON MAGNESIUM HYDRIDE SURFACE

Catalytic hydrogenation is one of the most effective ways to convert CO2 high value-added chemicals, and it challenging improve catalytic activity product selectivity based on understanding catalysis mechanism process. In this work, organic phosphonic acid was innovatively employed tune single atom catalyst for methanol, effect fluoromethylphosphonic (FMPA) electronic structure molybdenum reaction energy barriers MgH2 surface were investigated by density functional theory (DFT) calculations. The results showed that at key steps significantly decreased introduction FMPA, which stabilized intermediates from reducing electron adsorption site with its oxygen atoms. reverse water gas shift (RWGS) pathway superior formate FMPA/Mo-MgH2(001) barrier only 1.22 eV rate-determining step, CH3OH overwhelming rather than HCOOH, H2CO, CO or CH4 considering energies. combination can generate rational design new system, helpful control selectivity.