Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

Abstract

Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very challenging for conventional electronic structure methods. To meet the challenge, we study these properties using our recently developed thermally-assisted-occupation density functional theory (TAO-DFT) with dispersion corrections. In contrast to pure acenes, the binding energies of H2 molecules on Li-adsorbed acenes are in the ideal binding energy range (about 20 to 40 kJ/mol per H2). Besides, the H2 gravimetric storage capacities of Li-adsorbed acenes are in the range of 9.9 to 10.7 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li-adsorbed acenes can be high-capacity hydrogen storage materials for reversible hydrogen uptake and release at ambient conditions.

25 pages, 9 figures, 1 table

References in corpus (7)

• Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
• The radical character of the acenes: A density matrix renormalization group study
• SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
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Cited by in corpus (8)

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• Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
• Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals
• Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
• Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
• Excitation Energies from Thermally-Assisted-Occupation Density Functional Theory: Theory and Computational Implementation
• Static Correlation Density Functional Theory
• Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods