Ab-initio study of effect of basic MgO to V 2O 5 catalyst on oxidative dehydrogenation of C 3H 8 and n-C 4H 10

Abstract

Ab-initio study using the density-functional theory (DFT) method to investigate the role of MgO, a basic material to oxidative dehydrogenation of C 3H 8 and n-C 4H 10 using V 2O 5 catalyst. The detailed calculations suggest that V 2O 5/MgO instead of compound Mg 3(VO 4) 2 can be used for ODH of both alkanes but V 2O 5 supported on MgO may not be the most suitable catalyst for the ODH of n-C 4H 10. And when preparing the catalyst for ODH of n-C 4H 10 it should be avoided creating Mg 3(VO 4) 2, a low catalytic activity.