Stability and electronic properties of Rh-doped ruthenium clusters and their interaction with NH ₃ molecule

The mechanism of MOF as a heterogeneous catalyst for propene hydroformylation: a DFT study

“…57 Boulbazine et al predicted that R = 2.272 Å, E b = 1.474 eV per atom, ω = 309.9 cm −1 using the BLYP/SDD level of theory. 58 Beltran et al computed the same structure by employing the B3LYP/TZVP method, and reported a bond distance of 2.27 Å and 0.80 eV per atom. 59 GGA-PW91 are also applied to the computational study of the Rh( i )/( iii )–organic ligand complex-catalyzed reaction as well as organic compound containing Ir.…”

Achieving high selectivity for nitrate electrochemical reduction to ammonia over MOF-supported RuxOy clusters

“…16,17 Importantly, both experiments and computations showed that Ru-based catalysts are promising candidates for producing NH 3 under mild reaction conditions. [18][19][20] This high activity for Ru-based catalysts is ascribed to the balance between Ru-N and Ru-H interactions, where the weak Ru-N interactions are insufficient to dissociate the N-N bond, and the strong Ru-N interactions result in N surface poisoning. [21][22][23] In addition, to reduce costs and increase catalytic sites, dispersing noble-metals on the carrier material with a high specic surface area is a dramatic approach.…”

Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study

“…Meanwhile, the LanL2DZ effective core potential (ECP) basis set was used for the Nb and Au atoms, and the 6-311G(d,p) basis set has been employed for the B, N, O and H atoms [37][38]. These two kinds of basis sets were chosen for their accuracy in which the theoretical values obtained for the studied nanostructured systems are well matched with the experimental results [39][40][41][42].…”