ArticleJournal of molecular modeling2026
Theoretical investigation on the mechanism of dihydrogen elimination in lithium battery.
Article in Journal of molecular modeling, 2026. 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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Authors and funding
3 authors.
Funding
Abstract
contextGas evolution is a critical challenge in lithium-ion batteries that undermines their performance in the renewable energy transition. This study investigates the mechanism of dihydrogen (H
methodsThe thermodynamic properties of dihydrogen elimination were systematically benchmarked using a multi-level density functional theory (DFT) approach. This encompassed local meta-GGA (MN15L), hybrid-GGA with and without dispersion corrections (B3LYP, B3LYP-D3, APFD, and ωB97X-D), hybrid meta-GGA (M06-2X, M08-HX, MN15, and TPSSh) and double-hybrid (B2PLYP-D3 and PBE-QIDH). Wave function-based methods (MP2, MP4, CCSD, and CCSD(T)) were carried out using the 6-311 + + G(3d2f,3p2d) and 6-311 + + G(3df,3pd) basis sets. Thermochemical benchmarking was performed using composite methods (G4MP2, W1BD, and G4). All simulations were conducted using the Gaussian 16 program. Binding energies were corrected for zero-point energy (ZPE) and basis set superposition error (BSSE). Further, Gibbs free energies were computed at 298 K to highlight the entropic contributions driving the elimination mechanism.
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