2016
DOI: 10.1038/srep33081
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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 ener… Show more

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Cited by 49 publications
(41 citation statements)
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“…Among them, Li adsorption is especially attractive, because of its light weight with which a high gravimetric storage capacity could be easily achieved. Note also that Li-adsorbed carbon materials have been shown to possess relatively high gravimetric storage capacities with enhanced H 2 adsorption binding energies [9][10][11][12][13][14], through a charge-transfer induced polarization mechanism [2,[15][16][17].…”
Section: Introductionmentioning
confidence: 99%
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“…Among them, Li adsorption is especially attractive, because of its light weight with which a high gravimetric storage capacity could be easily achieved. Note also that Li-adsorbed carbon materials have been shown to possess relatively high gravimetric storage capacities with enhanced H 2 adsorption binding energies [9][10][11][12][13][14], through a charge-transfer induced polarization mechanism [2,[15][16][17].…”
Section: Introductionmentioning
confidence: 99%
“…Besides, existing XC density functionals in KS-DFT may also be adopted in TAO-DFT. Due to its computational efficiency and reasonable accuracy for large systems with strong static correlation, TAO-DFT has been successfully applied to the study of several strongly correlated electron systems at the nanoscale [14,[49][50][51], which are typically regarded as "challenging systems" for traditional electronic structure methods (e.g., KS-DFT with conventional XC density functionals and single-reference ab initio methods) [44]. Accordingly, TAO-DFT can be an ideal theoretical method for studying the electronic properties of Li 2 C n .…”
Section: Introductionmentioning
confidence: 99%
“…Here, we assess the multi-reference character of Li 2 B n by calculating the symmetrized von Neumann entropy 47 , 48 , 53 , 55 57 , 60 for the ground state of Li 2 B n . In Eq.…”
Section: Resultsmentioning
confidence: 99%
“…Note that Eq. ( 9 ) is the van’t Hoff equation 55 , 57 , 63 , 64 , where E b (H 2 ) is calculated using Eq. ( 7 ).…”
Section: Resultsmentioning
confidence: 99%
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