Experimental and theoretical studies of ammonia generation: Reactions of H2 with neutral cobalt nitride clusters.

DFT-D3 Study of Molecular N2 and H2 Activation on Co3Mo3N Surfaces

Cobalt molybdenum nitride (Co3Mo3N) is one of the most active catalysts for ammonia synthesis, although the atomistic details of the reaction mechanism are currently unknown. We present a dispersioncorrected (D3) DFT study of the adsorption and activation of molecular nitrogen and hydrogen on Co3Mo3N-(111) surfaces to identify possible activation sites for ammonia synthesis. H2 was found to ads...

Chemical looping of metal nitride catalysts: low-pressure ammonia synthesis for energy storage† †Electronic supplementary information (ESI) available: Experimental and computational details, free energy plots for the NH3 evolution and N2 reduction with Co3N/Co, Fe4N/Fe, Mn5N2/Mn4N, Mo2N/Mo, CrN/Cr2N, TaN/Ta2N, NbN/Nb2N, Li3N/LiH, Ba3N2/BaH2, Sr3N2/SrH2, and Ca3N2/CaH2, surface oxidation energetics, ΔGvac[NH*x, yH*] based on gas phase H2 as hydrogen source, NH3 evolution with Fe-doped Mn4N, NH3 evolution with Mn6N2.58, Ca3N2 and Sr2N after correcting for partial nitride hydrolysis, NH3 yield from Ca3N2vs. time and H2 gas flow rate. See DOI: 10.1039/c5sc00789e

Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...

DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces.

The reactants for ammonia synthesis have been studied, employing density functional theory (DFT), with respect to their adsorption on tantalum nitride surfaces. The adsorption of nitrogen was found to be mostly molecular and non-activated with side-on, end-on and tilt configurations. At bridging nitrogen sites (Ta-N-Ta) it results in an azide functional group formation with a formation energy o...

Direct-liquid-evaporation chemical vapor deposition of smooth, highly conformal cobalt and cobalt nitride thin films

By a direct-liquid-evaporation chemical vapor deposition (DLE-CVD) method, we deposited smooth lowresistance cobalt (Co) and cobalt nitride (CoxN) thin films with excellent conformality at low temperatures down to 200 1C. In the DLE process, a cobalt amidinate precursor solution, bis(N,N0-diisopropylacetamidinato)cobalt(II) dissolved in tetradecane, was vaporized as it flowed smoothly, without ...