SYNTHESIS OF METHANOL FROM HYDROGENATION ON SURFACES OF ZnO(0001), CeO2(111) and ZnO/CeO2(111)

WALTER GUILLERMO REIMERS; MARÍA MARTA BRANDA; MIGUEL A. BALTANAS

Santiago, Chile

Congreso; 10th Congress of the World Association of Theoretical and Computational Chemists.; 2014

The World Association of Theoretical and Computational Chemists (WATOC)

The need to give up fossil fuels and find new sources of clean and efficient energy alternatives is pointed out by many authors. Nowadays, hydrigen is presented as an ideal fuel, but there are even serious difficulties to overcome, specially, the problem of gas storage. Methanol is an alternative fuel, particularly, for vehicles all over the world. There is plenty of reports about methanol synthesis from CO2, CO y H2. Following different reaction pathway, such as the hydrogenation of CO, CO -(+H)- COH -(+H)- H2CO -(+H)- H3CO -(+H)- H3COH The aim of this work is the study of hydrogenation reactions from CO to methanol, on catalytic surfaces of ZnO(0001), CeO2(111) and ZnO(monolayer)/CeO2(111). The raction energy valñues of each step up to the complete hydrogenation of CO were calculated by DFT (Density Functional Theory) method. Then, the energy barriers were also calculated for the first hydrogenation, -from CO to formyl, and for the last one -From metoxi to methanol. The latter is proposed as the rate-determining step in the total reaction.On each reaction step, different surface reactivities were found Ce=2(111) and ZnO(0001), however, an important increase in the effective catalytic reactivyty is observed when ZnO monolayer is deposited on Ceria with respect to the pure oxides.