Related Experiment Video
Updated: Jul 9, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Metal-NO2 Anchored Graphene Single-Atom Catalysts for Hydrogen Evolution Reaction: A Density Functional Theory Study
Zama Jan1,2, Hongzheng Yi3, Haleem Ud Din4
1School of Chemistry, National Key Laboratory for High Energy Pulsed Power, National Innovation Platform (Center) for Industry-Education Integration of Energy Storage Technology, Xi'an Jiaotong University, Xi'an, China.
None:
The development of novel earth-abundant, low-cost electrocatalysts to efficiently drive the hydrogen evolution reaction (HER) is a key challenge for clean energy solutions. Using density functional theory (DFT), we systematically explored the structural stability, electronic properties, and catalytic performance of single-atom catalysts (SACs) featuring transition metals (TM = Co, Cu, Fe, Mn, Ni) supported by an NO2 functional group anchoring agent on a graphene sheet. The pristine TM-NO2 SACs are energetically stable and exhibit a nonmagnetic metallic nature with no considerable difference between spin-up and spin-down channels, as confirmed by spin polarized calculations. To fully characterize interaction of adsorbed hydrogen on these catalysts, we found a metallic band nature, charge transfer from TM to H-atom and magnetic behavior due to antisymmetric spin up and spin down states in the total density of states (TDOS). Ni, Co, and Cu based SACs, which possess moderate positive charges between +0.71 and +0.89 |e|, offers optimal HER catalytic performance. Interestingly, a deeper negative value of the d-band center is found for H-adsorbed Ni-NO2 SAC. Among all understudy systems, the Ni-NO2 SAC anchored on the graphene substrate exhibits the most favorable ΔGH* (-0.39 eV) for the HER mechanism. This approach offers a new platform for designing novel and cost-effective candidate for the efficient HER catalytic process.
More Related Videos
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
Heterogeneous Catalysis
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...
Catalysis
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...