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

View Article: PubMed Central - PubMed

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.

No MeSH data available.


Average H2 binding energy on Li-adsorbed n-acene (n = 3–8) as a function of the number of H2 molecules adsorbed on each Li adatom, calculated using TAO-BLYP-D.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC5016802&req=5

f8: Average H2 binding energy on Li-adsorbed n-acene (n = 3–8) as a function of the number of H2 molecules adsorbed on each Li adatom, calculated using TAO-BLYP-D.

Mentions: Here, is the total energy of a free H2 molecule, and is the total energy of Li-adsorbed n-acene with x H2 molecules adsorbed on each Li adatom. Eb(H2) is subsequently corrected for BSSE using a standard counterpoise correction. As shown in Fig. 8, Eb(H2) is in the range of 31 to 43 kJ/mol per H2 for x = 1, in the range of 30 to 32 kJ/mol per H2 for x = 2, and in the range of 21 to 22 kJ/mol per H2 for x = 3, falling in the ideal binding energy range.


Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study
Average H2 binding energy on Li-adsorbed n-acene (n = 3–8) as a function of the number of H2 molecules adsorbed on each Li adatom, calculated using TAO-BLYP-D.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5016802&req=5

f8: Average H2 binding energy on Li-adsorbed n-acene (n = 3–8) as a function of the number of H2 molecules adsorbed on each Li adatom, calculated using TAO-BLYP-D.
Mentions: Here, is the total energy of a free H2 molecule, and is the total energy of Li-adsorbed n-acene with x H2 molecules adsorbed on each Li adatom. Eb(H2) is subsequently corrected for BSSE using a standard counterpoise correction. As shown in Fig. 8, Eb(H2) is in the range of 31 to 43 kJ/mol per H2 for x = 1, in the range of 30 to 32 kJ/mol per H2 for x = 2, and in the range of 21 to 22 kJ/mol per H2 for x = 3, falling in the ideal binding energy range.

View Article: PubMed Central - PubMed

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.

No MeSH data available.