Understanding Structure-Property Relationships of MoO-Promoted Rh Catalysts for Syngas Conversion to Alcohols.

Rh-based catalysts have shown promise for the direct conversion of syngas to higher oxygenates. Although improvements in higher oxygenate yield have been achieved by combining Rh with metal oxide promoters, details of the structure of the promoted catalyst and the role of the promoter in enhancing catalytic performance are not well understood. In this work, we show that MoO-promoted Rh nanoparticles form a novel catalyst structure in which Mo substitutes into the Rh surface, leading to both a 66-fold increase in turnover frequency and an enhancement in oxygenate yield.

Electrochemical Dealloying of PdCu Nanoparticles to Achieve Pt-like Activity for the Hydrogen Evolution Reaction.

Manipulating the d-band center of the metal surface and hence optimizing the free energy of hydrogen adsorption (ΔG ) close to the optimal adsorption energy (ΔG =0) for hydrogen evolution reaction (HER), is an efficient strategy to enhance the activity for HER. Herein, we report a oleylamine-mediated (acting as the solvent, stabilizer, and reducing agent) strategy to synthesize intermetallic PdCu nanoparticles (NPs) without using any external reducing agent. Upon electrochemical cycling, PdCu transforms into Pd-rich PdCu (ΔG =0.

Improved catalytic activity of rhodium monolayer modified nickel (110) surface for the methane dehydrogenation reaction: a first-principles study.

The catalytic activity of pure Ni (110) and single Rh layer deposited Ni (110) surface for the complete dehydrogenation of methane is theoretically investigated by means of gradient-corrected periodic density functional theory. A detailed kinetic study, based on the analysis of the optimal reaction pathway for the transformation of CH4 to C and H through four elementary steps (CH4 → CH3 + H; CH3 → CH2 + H; CH2 → CH + H; CH → C + H) is presented for pure Ni (110) and Rh/Ni (110) surfaces and compared with pure Rh (110) surface. Through systematic examination of adsorbed geometries and transition states, we show that single layer deposition of Rh on Ni (110) surface has a striking influence on lowering the activation energy barrier of the dehydrogenation reaction.

Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface--a density functional theoretical study.

The complete hydrogenation mechanisms of CO2 are explored on Ni(110) surface catalyst using density functional theory. We have studied the possible hydrogenation mechanism to form product methane from the stable adsorption-co-adsorption intermediates of CO2 and H2 on Ni(110) surface. Our computations clearly elucidate that the mechanism for the formation of methyl, methoxy and methane moieties from carbon dioxide on the nickel catalyst.