Related Experiment Video
Updated: Jan 20, 2026
Solar-Driven Electrochemical Green Fuel Production from CO2 and Water Using Ti3C2Tx MXene-Supported CuZn and NiCo Catalysts
Published on: November 7, 2025
Computational Investigation into the Ni(SeNHC2(CN)2)2 and Ni(SNHC2(CN)2)2 Complexes as Potential Catalysts for
Kelly P Abad1, Eric A C Bushnell1
1Department of Chemistry , Brandon University , 270-18th Street , Brandon , Manitoba R7A 6A9 , Canada.
Abstract:
To reduce our carbon footprint, we must look at alternative non-carbon-containing fuels to prevent continued global climate change. One environmentally friendly alternative fuel is molecular hydrogen. Herein the Ni(SeNHC2(CN)2)2 complex was studied using DFT to determine the thermodynamics associated with the electrocatalytic formation of H2(g). From the calculated thermodynamics, it appears that the Ni(SeNHC2(CN)2)2 complex is predicted to catalyze the production of H2 gas under mildly reducing conditions relative to the SHE. Notably, the thermodynamics are better than the values calculated for the analogous Ni(SNHC2(CN)2)2 complex which has been shown experimentally to catalyze the formation of H2 gas in aqueous solution. Regarding possible kinetic reactivity, the HOMO-LUMO gap energies were calculated. From the gap energies, it is expected that the Se-containing compounds would be more reactive to electron transfer in the third reduction step, meaning therefore that a smaller overpotential would be needed to drive the reduction of Red2-H2 relative to SRed2-H2 in agreement with past experimental work. Thus, the use of Se in such compounds may offer a means to improve the catalysts for H2 production.
Related Concept Videos
02:27Predicting Products: SN1 vs. SN2
With increased substitution on the alkyl halide,...
01:13meta-Directing Deactivators: –NO2, –CN, –CHO, –CO2R, –COR, –CO2H
01:202° Amines to N-Nitrosamines: Reaction with NaNO2
02:14SN2 Reaction: Kinetics
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a...
02:27SN2 Reaction: Mechanism
The presence of the more electronegative halogen in the substrate creates a polarized carbon-halide bond. The halide pulls the electron cloud generating an electrophilic center at the carbon atom. Thus, the carbon atom carries a partial positive charge while the halide has a...
02:26SN2 Reaction: Transition State
When the nucleophile approaches the electrophilic carbon with its lone pairs, the halide acts as a leaving group and moves away with the electron-pair bonded to the carbon. Dotted partial bonds represent the bonds being formed or broken...