By the means of density functional theory calculations, we find that CO2 activation via reverse water−gas shift (r-WGS) follows different elementary steps on different metals (Pt, Rh, Ni, Cu, Ag, and Pd). We relate these differences to the interactions between the adsorbed oxygen and the metals, which strongly affect the dissociation activation energy. In particular, CO2 dissociation is favored...

Transition metal carbides (TMCs) are proposed as catalysts and supports for small particles to replace expensive late transition metals heterogeneous catalysts. High-throughput screening based on density functional theory...

We assess four DFT functionals, RTPSS, RPBE, SCAN and B97M-rV, for surface interactions. find that B97M-rV predicts the correct site preference CO binding on Ag Au while RTPSS performs well relaxations of Pt Cu.

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...