Ab-initio study of effect of basic MgO to V2O5 catalyst on oxidative dehydrogenation of C3H8 and n-C4H10

Ab-initio study using the density-functional theory (DFT) method to investigate the role of MgO, a basic material to oxidative dehydrogenation of C3H8 and n-C4H10 using V2O5 catalyst. The detailed calculations suggest that V2O5/MgO instead of compound Mg3(VO4)2 can be used for ODH of both alkanes but V2O5 supported on MgO may not be the most suitable catalyst for the ODH of n-C4H10. And when preparing the catalyst for ODH of n-C4H10 it should be avoided creating Mg3(VO4)2, a low catalytic activity.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (101 K)Download as PowerPoint slideHighlights► The first theoretical study of the effect of basic MgO to V2O5 catalyst on oxidative dehydrogenation of C3H8 and n-C4H10. ► The reason why to avoid creating Mg3(VO4)2 when preparing the catalyst for ODH of n-C4H10. ► Successful use of electron density, spin density, XANES to explain the cause of the difference in catalytic activity when added MgO to V2O5.