ArticleJournal of molecular modeling2025
Highly efficient lanthanum- and actinium-doped B6/B8 complexes as single-atom catalysts toward superior hydrogen evolution reaction: a DFT perspective.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextRapid 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.
methodThe 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.
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