Related Experiment Video
Updated: Jan 12, 2026

Synthesis 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
Highly efficient lanthanum- and actinium-doped B6/B8 complexes as single-atom catalysts toward superior hydrogen
Naveen Kosar1,2, Tariq Mahmood3,4, Abdulaziz A Al-Saadi5,6
1Chemistry Department, King Fahd University of Petroleum & Minerals, 31261, Dhahran, Saudi Arabia. naveenflavia@gmail.com.
Context:
Rapid escalating energy demand and the significant environmental impact of conventional energy sources has intensified the search for sustainable alternatives. Hydrogen evolution reaction (HER) stands out as a promising green energy solution; however, its advancement is restricted by higher kinetics and limited thermal feasibility, necessitating the development of highly active catalytic sites. Although d-block transition metals dominate current HER catalysis research, this study explores for the first time, potential of f-block elements such as lanthanum (La)- and actinium (Ac)-doped boron nano-rings (B6 and B8) as single-atom catalysts (SACs) for HER applications.
Method:
The catalytic performance of the designed SACs is systematically investigated using density functional theory (DFT) calculations. The PBE0 functional with the Pople 6-31 + G(d,p) basis set is employed to describe the structural and electronic properties of all complexes. Adsorption energy calculations revealed values ranging from - 4.82 to - 14.66 kcal/mol, indicating remarkable thermal stability of the newly proposed SACs. Natural bond orbital (NBO) analysis demonstrated significant charge transfer from the incorporated La and Ac atoms to the boron nano-rings, confirming strong transition metal-support interactions. Furthermore, a substantial change in the HOMO-LUMO energy gap of B6 and B8 rings upon doping highlighted a pronounced modulation of their electronic and conductive characteristics. Notably, the Gibbs free energy change associated with hydrogen adsorption on the M-B8 (M = La and Ac) complex in gas phase (0.34 and - 0.34 eV) identified as excellent single-atom catalyst candidates for the hydrogen evolution reaction. This study sets a new benchmark in catalyst designing by combining thermal stability and optimal energetics, which could revolutionize hydrogen evolution techniques for clean energy applications.
More Related Videos
06:32A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
Published on: August 17, 2016
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
Related Concept Videos
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...
Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation reactions,...
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...
Catalysis
Alcohols from Carbonyl Compounds: Reduction
Catalytic hydrogenation is similar to the reduction of an alkene or alkyne by adding H2 across the pi bond in the presence of transition metal catalysts like Raney Ni, Pd–C, Pt, or Ru. Aldehydes and ketones can be reduced by this method, often under mild to moderate heat (25–100°C) and...
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.