Density functional theory studies of nanomaterials for hydrogen storage

Abstract

Density functional theory studies were carried out to understand the interactions between H₂ and nanomaterials such as pristine and Li/Ca/Pd-decorated graphene, h-BN nanosheet, h-AlN nanosheet, carbon nanotube (CNT), BNNT, AlNNT, C₆₀ fullerene, B₁₂N₁₂ nanocage, Al₁₂N₁₂ nanocage, C₁₈ nanoring, etc. Our results suggest that, in general, H₂ was weakly adsorbed on these nanomaterials. However, H₂ was strongly adsorbed on Pd-decorated nanomaterials. Importantly, the adsorption of H₂ on Li/Ca-decorated nanomaterials was often but not always enhanced. The lowest adsorption energy was found for the Li-decorated (8,0) BNNT (-0.01 kcal/mol) and the highest for the Pd-decorated Al₁₂N₁₂ nanocage (-21.95 kcal/mol). The QTAIM results showed a partial covalent character for the interactions of H₂ with Pd-decorated nanomaterials and Al₁₂N₁₂ nanocage, and a noncovalent character for the interactions of H₂ with other nanomaterials. In addition, an overview of the previous quantum chemical studies on the interactions between H₂ and such nanomaterials is presented. The Kubas-type (or orbital) interaction between H₂ and transition metal can lead to a significant adsorption energy. Transition metal atoms might cluster on the surface of the nanomaterial, which can reduce the weight percentage of H₂ storage. The interaction between H₂ and such metal-decorated nanomaterials might be enhanced by replacing the C/B/Al/N atoms with heteroatoms and by introducing vacancy defects.

Document Type: Original article

Cited as: Nair, R. G. S., Nair, A. K. N., Sun, S., Yan, B. Density functional theory studies of nanomaterials for hydrogen storage. Computational Energy Science, 2025, 2(4): 117-131. https://doi.org/10.46690/compes.2025.04.01

References

Ataca, C., Aktürk, E., Ciraci, S. A. L. I. M., et al. High-capacity hydrogen storage by metallized graphene. Applied Physics Letters, 2008, 93(4).

Ataca, C., Aktürk, E., Ciraci, S. Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations. Physical Review B, 2009, 79: 041406.

Ao, Z. M., Jiang, Q., Zhang, R., et al. Al doped graphene: a promising material for hydrogen storage at room temperature. Journal of Applied Physics, 2009, 105(7).

Ao, Z. M., Peeters, F. M. High-capacity hydrogen storage in Al-adsorbed graphene. Physical Review B-Condensed Matter and Materials Physics, 2010, 81(20): 205406.

Aydin, S., Şimşek, M. The enhancement of hydrogen storage capacity in Li, Na and Mg-decorated BC₃ graphene by CLICH and RICH algorithms. International Journal of Hydrogen Energy, 2019, 44(14): 7354-7370.

Aal, S. A., Alfuhaidi, A. K. Enhancement of hydrogen storage capacities of Co and Pt functionalized h-BN nanosheet: Theoretical study. Vacuum, 2021, 183: 109838.

Armaković, S., Armaković, S. J., Pelemiš, S., et al. Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties. Physical Chemistry Chemical Physics, 2016, 18(4): 2859-2870.

Bartolomei, M., de Tudela, R. P., Arteaga, K., et al. Adsorption of molecular hydrogen on coronene with a new potential energy surface. Physical Chemistry Chemical Physics, 2017, 19(38): 26358-26368.

Beheshti, E., Nojeh, A., Servati, P. A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage. Carbon, 2011, 49(5): 1561-1567.

Brown, C. M., Yildirim, T., Neumann, D. A., et al. Quantum rotation of hydrogen in single-wall carbon nanotubes. Chemical Physics Letters, 2000, 329(3-4): 311-316.

Boys, S. F., Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Molecular Physics, 1970, 19(4): 553-566.

Bader, R. F. A quantum theory of molecular structure and its applications. Chemical Reviews, 1991, 91(5): 893-928.

Baierle, R. J., Piquini, P., Schmidt, T. M., et al. Hydrogen adsorption on carbon-doped boron nitride nanotube. The Journal of Physical Chemistry B, 2006, 110(42): 21184-21188.

Chang, C., Kataria, S., Kuo, C., et al. Band gap engineering of chemical vapor deposited graphene by in situ BN doping. ACS Nano, 2013, 7(2): 1333-1341.

Chettri, B., Patra, P. K., Hieu, N. N., et al. Hexagonal boron nitride (h-BN) nanosheet as a potential hydrogen adsorption material: A density functional theory (DFT) study. Surfaces and Interfaces, 2021, 24: 101043.

Chakraborty, B., Modak, P., Banerjee, S. Hydrogen storage in yttrium-decorated single walled carbon nanotube. The Journal of Physical Chemistry C, 2012, 116(42): 22502-22508.

Chandrakumar, K. R. S., Ghosh, S. K. Alkali-metal-induced enhancement of hydrogen adsorption in C₆₀ fullerene: An ab initio study. Nano Letters, 2008, 8(1): 13-19.

Chai, J., Head-Gordon, M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Physical Chemistry Chemical Physics, 2008, 10(44): 6615-6620.

Cruz-Martínez, H., García-Hilerio, B., Montejo-Alvaro, F., et al. Density functional theory-based approaches to improving hydrogen storage in graphene-based materials. Molecules, 2024, 29(2): 436.

Chung, C., Ihm, J., Lee, H. Recent progress on Kubas-type hydrogen-storage nanomaterials: From theories to experiments. Journal of the Korean Physical Society, 2015, 66(11): 1649-1655.

Choudhary, A., Malakkal, L., Siripurapu, R. K., et al. First principles calculations of hydrogen storage on Cu and Pd-decorated graphene. International Journal of Hydrogen Energy, 2016, 41(39): 17652-17656.

de Lara-Castells, M. P., Mitrushchenkov, A. O. Nuclear bound states of molecular hydrogen physisorbed on graphene: An effective two-dimensional model. The Journal of Physical Chemistry A, 2015, 119(44): 11022-11032.

Durgun, E., Ciraci, S., Yildirim, T. Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage. Physical Review B-Condensed Matter and Materials Physics, 2008, 77(8): 085405.

Durgun, E., Jang, Y., Ciraci, S. Hydrogen storage capacity of Ti-doped boron-nitride and B/Be-substituted carbon nanotubes. Physical Review B-Condensed Matter and Materials Physics, 2007, 76(7): 073413.

Denis, P. A. Investigation of H₂ physisorption on corannulene (C₂₀H₁₀), tetraindenocorannulene (C₄₄H₁₈), pentaindenocorannulene (C₅₀H₂₀), C₆₀, and their nitrogen derivatives. The Journal of Physical Chemistry C, 2008, 112(7): 2791-2796.

Della, T. D., Suresh, C. H. Sumanene: An efficient π-bowl for dihydrogen storage. Physical Chemistry Chemical Physics, 2018, 20(9): 6227-6235.

Domínguez-Gutiérrez, F. J., Martínez-Flores, C., Krstic, P. S., et al. Theoretical study of the formation of C₁₈H and C₁₈H₂ molecules by low energy irradiation with atomic and molecular hydrogen. Radiation Physics and Chemistry, 2021, 179: 109166.

Eslami, M., Moradi, M., Moradi, R. DFT investigation of hydrogen adsorption on the C₃N nanotube. Vacuum, 2016, 133: 7-12.

Eno, E. A., Louis, H., Akpainyang, P. S., et al. Molecular modeling of Cu-, Ag-, and Au-decorated aluminum nitride nanotubes for hydrogen storage application. ACS Applied Energy Materials, 2023, 6(8): 4437-4452.

Er, S., de Wijs, G. A., Brocks, G. Improved hydrogen storage in Ca-decorated boron heterofullerenes: A theoretical study. Journal of Materials Chemistry A, 2015, 3(15): 7710-7714.

Faye, O., Hussain, T., Karton, A., et al. Tailoring the capability of carbon nitride (C₃N) nanosheets toward hydrogen storage upon light transition metal decoration. Nanotechnology, 2019, 30(7): 075404.

Germain, J., Fréchet, J. M., Svec, F. Nanoporous polymers for hydrogen storage. Small, 2009, 5(10): 1098-1111.

Guo, T., Jin, C., Smalley, R. E. Doping bucky: Formation and properties of boron-doped buckminsterfullerene. The Journal of Physical Chemistry, 1991, 22(39).

Gaboardi, M., Pratt, F., Milanese, C., et al. The interaction of hydrogen with corannulene, a promising new platform for energy storage. Carbon, 2019, 155: 432-437.

Han, S., Lee, H. Adsorption properties of hydrogen on (10, 0) single-walled carbon nanotube through density functional theory. Carbon, 2004, 42(11): 2169-2177.

Hultman, L., Stafström, S., Czigány, Z., et al. Cross-linked nano-onions of carbon nitride in the solid phase: Existence of a novel C₄₈N₁₂ aza-fullerene. Physical Review Letters, 2001, 87(22): 225503.

Hoang, T. K., Antonelli, D. M. Exploiting the Kubas interaction in the design of hydrogen storage materials. Advanced Materials, 2009, 21(18): 1787-1800.

Jhi, S., Kwon, Y. K. Hydrogen adsorption on boron nitride nanotubes: A path to room-temperature hydrogen storage. Physical Review B-Condensed Matter and Materials Physics, 2004, 69(24): 245407.

Janjua, M. R. S. A. Theoretical framework for encapsulation of inorganic B₁₂N₁₂ nanoclusters with alkaline earth metals for efficient hydrogen adsorption: A step forward toward hydrogen storage materials. Inorganic Chemistry, 2021, 60(4): 2816-2828.

Kim, G., Jhi, S., Lim, S., et al. Crossover between multipole Coulomb and Kubas interactions in hydrogen adsorption on metal-graphene complexes. Physical Review B-Condensed Matter and Materials Physics, 2009, 79(15): 155437.

Kumar, E. M., Sinthika, S., Thapa, R. First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: Role of the bond exchange spillover mechanism. Journal of Materials Chemistry A, 2015, 3(1): 304-313.

Krasnov, P. O., Ding, F., Singh, A. K., et al. Clustering of Sc on SWNT and reduction of hydrogen uptake: Ab-initio all-electron calculations. The Journal of Physical Chemistry C, 2007, 111(49): 17977-17980.

Kim, Y., Zhao, Y., Williamson, A., et al. Nondissociative adsorption of H₂ molecules in light-element-doped fullerenes. Physical Review Letters, 2006, 96(1): 016102.

Komatsu, K., Murata, M., Murata, Y. Encapsulation of molecular hydrogen in fullerene C₆₀ by organic synthesis. Science, 2005, 307(5707): 238-240.

Kaiser, K., Scriven, L. M., Schulz, F., et al. An sp-hybridized molecular carbon allotrope, cyclo[18]carbon. Science, 2019, 365(6459): 1299-1301.

Kuang, A., Wang, G., Li, Y., et al. Ab initio investigation of the adsorption of atomic and molecular hydrogen on AlN nanotubes. Applied Surface Science, 2015, 346: 24-32.

Langmi, H. W., Book, D., Walton, A., et al. Hydrogen storage in ion-exchanged zeolites. Journal of Alloys and Compounds, 2005, 404: 637-642.

Luo, Z., Fan, X., Pan, R., et al. A first-principles study of Sc-decorated graphene with pyridinic-N defects for hydrogen storage. International Journal of Hydrogen Energy, 2017, 42(5): 3106-3113.

Lei, W., Zhang, H., Wu, Y., et al. Oxygen-doped boron nitride nanosheets with excellent performance in hydrogen storage. Nano Energy, 2014, 6: 219-224.

Lyu, J., Kudiiarov, V., Lider, A. An overview of the recent progress in modifications of carbon nanotubes for hydrogen adsorption. Nanomaterials, 2020, 10(2): 255.

Liu, W., Zhao, Y., Li, Y., et al. Enhanced hydrogen storage on Li-dispersed carbon nanotubes. The Journal of Physical Chemistry C, 2009, 113(5): 2028-2033.

Lee, H., Ihm, J., Cohen, M. L., et al. Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations. Physical Review B-Condensed Matter and Materials Physics, 2009, 80(11): 115412.

Lu, T., Chen, F. Multiwfn: A multifunctional wavefunction analyzer. Journal of Computational Chemistry, 2012, 33(5): 580-592.

Mattera, L., Rosatelli, F., Salvo, C., et al. Selective adsorption of ¹H₂ and ²H₂ on the (0001) graphite surface. Surface Science, 1980, 93(2-3): 515-525.

Ma, L., Wang, L., Sun, Y., et al. First-principles study of hydrogen storage on Ca-decorated defective boron nitride nanosheets. Physica E: Low-dimensional Systems and Nanostructures, 2021, 128: 114588.

Ma, R., Bando, Y., Zhu, H., et al. Hydrogen uptake in boron nitride nanotubes at room temperature. Journal of the American Chemical Society, 2002, 124(26): 7672-7673.

Moradi, M., Naderi, N. First principle study of hydrogen storage on the graphene-like aluminum nitride nanosheet. Structural Chemistry, 2014, 25(4): 1289-1296.

Mpourmpakis, G., Froudakis, G. E. Why boron nitride nanotubes are preferable to carbon nanotubes for hydrogen storage?: An ab initio theoretical study. Catalysis Today, 2007, 120(3-4): 341-345.

Mananghaya, M., Yu, D., Santos, G. N. Hydrogen adsorption on boron nitride nanotubes functionalized with transition metals. International Journal of Hydrogen Energy, 2016, 41(31): 13531-13539.

Ma, L., Sun, Y., Wang, L., et al. Calcium decoration of boron nitride nanotubes with vacancy defects as potential hydrogen storage materials: A first-principles investigation. Materials Today Communications, 2021, 26: 101985.

Nachimuthu, S., Lai, P., Jiang, J. Efficient hydrogen storage in boron doped graphene decorated by transition metals: A first-principles study. Carbon, 2014, 73: 132-140.

Noura, M., Rahdar, A., Taimoory, S. M., et al. A theoretical first principles computational investigation into the potential of aluminum-doped boron nitride nanotubes for hydrogen storage. International Journal of Hydrogen Energy, 2020, 45(19): 11176-11189.

Noura, M., Kosar, M., Rahdar, A., et al. Hydrogen adsorption on magnesium-decorated (3, 3) and (5, 0) boron nitride nanotubes. International Journal of Hydrogen Energy, 2023, 48(89): 34862-34873.

Nakamura, T., Ishikawa, K., Yamamoto, K., et al. Synthesis of heterofullerenes by laser ablation. Physical Chemistry Chemical Physics, 1999, 1(10): 2631-2633.

Nair, R. G. S., Nair, A. K. N., Sun, S. Adsorption of drugs on B₁₂N₁₂ and Al₁₂N₁₂ nanocages. RSC Advances, 2024, 14(43): 31756-31767.

Nair, R. G. S., Nair, A. K. N., Sun, S., et al. Adsorption of organic pollutants on B₁₂N₁₂ and Al₁₂N₁₂ nanocages. Computational and Theoretical Chemistry, 2025, 1248: 115187.

Nair, R. G. S., Nair, A. K. N., Sun, S. Adsorption of gases on B₁₂N₁₂ and Al₁₂N₁₂ nanocages. New Journal of Chemistry, 2024, 48(18): 8093-8105.

Otero, G., Biddau, G., Sánchez-Sánchez, C., et al. Fullerenes from aromatic precursors by surface-catalysed cyclodehydrogenation. Nature, 2008, 454(7206): 865-868.

Oku, T., Nishiwaki, A., Narita, I. Formation and atomic structure of B₁₂N₁₂ nanocage clusters studied by mass spectrometry and cluster calculation. Science and Technology of Advanced Materials, 2004, 5(5-6): 635-638.

Parambhath, V. B., Nagar, R., Ramaprabhu, S. Effect of nitrogen doping on hydrogen storage capacity of palladium decorated graphene. Langmuir, 2012, 28(20): 7826-7833.

Pradeep, T., Vijayakrishnan, V., Santra, A. K., et al. Interaction of nitrogen with fullerenes: Nitrogen derivatives of C₆₀ and C₇₀. The Journal of Physical Chemistry, 1991, 95(26): 10564-10565.

Pupysheva, O. V., Farajian, A. A., Yakobson, B. I. Fullerene nanocage capacity for hydrogen storage. Nano Letters, 2008, 8(3): 767-774.

Petrushenko, I. K., Petrushenko, K. B. Adsorption of diatomic molecules on graphene, h-BN and their BNC heterostructures: DFT study. Diamond and Related Materials, 2019, 100: 107575.

Prinzbach, H., Weiler, A., Landenberger, P., et al. Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C₂₀. Nature, 2000, 407(6800): 60-63.

Rubeš, M., Bludský, O. DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures. ChemPhysChem, 2009, 10(11): 1868-1873.

Rubeš, M., Kysilka, J., Nachtigall, P., et al. DFT/CC investigation of physical adsorption on a graphite (0001) surface. Physical Chemistry Chemical Physics, 2010, 12(24): 6438-6444.

Suh, M. P., Park, H. J., Prasad, T. K., et al. Hydrogen storage in metal-organic frameworks. Chemical Reviews, 2012, 112(2): 782-835.

Shiraz, H. G., Tavakoli, O. Investigation of graphene-based systems for hydrogen storage. Renewable and Sustainable Energy Reviews, 2017, 74: 104-109.

Singla, M., Jaggi, N. Theoretical investigations of hydrogen gas sensing and storage capacity of graphene-based materials: A review. Sensors and Actuators A: Physical, 2021, 332: 113118.

Spyrou, K., Gournis, D., Rudolf, P. Hydrogen storage in graphene-based materials: Efforts towards enhanced hydrogen absorption. ECS Journal of Solid State Science and Technology, 2013, 2(10): M3160-M3169.

Shevlin, S. A., Guo, Z. X. Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials. Chemical Society Reviews, 2009, 38(1): 211-225.

Sawant, S. V., Patwardhan, A. W., Joshi, J. B., et al. Boron doped carbon nanotubes: Synthesis, characterization and emerging applications – a review. Chemical Engineering Journal, 2022, 427: 131616.

Sun, Q., Wang, Q., Jena, P., et al. Clustering of Ti on a C₆₀ surface and its effect on hydrogen storage. Journal of the American Chemical Society, 2005, 127(42): 14582-14583.

Singla, M., Jaggi, N. Enhanced hydrogen sensing properties in copper decorated nitrogen doped defective graphene nanoribbons: DFT study. Physica E: Low-dimensional Systems and Nanostructures, 2021, 131: 114756.

Shevlin, S. A., Guo, Z. X. Hydrogen sorption in defective hexagonal BN sheets and BN nanotubes. Physical Review B-Condensed Matter and Materials Physics, 2007, 76(2): 024104.

Schimmel, H. G., Kearley, G. J., Nijkamp, M. G., et al. Hydrogen adsorption in carbon nanostructures: Comparison of nanotubes, fibers, and coals. Chemistry – A European Journal, 2003, 9(19): 4764-4770.

Seenithurai, S., Pandyan, R. K., Kumar, S. V., et al. Al-decorated carbon nanotube as the molecular hydrogen storage medium. International Journal of Hydrogen Energy, 2014, 39(23): 11990-11998.

Satawara, A. M., Shaikh, G. A., Gupta, S. K., et al. Alkali and transition metals decorated hexagonal boron nitride nanotube in hydrogen storage application. International Journal of Hydrogen Energy, 2024, 87: 1461-1473.

Sahoo, R. K., Chakraborty, B., Sahu, S. Reversible hydrogen storage on alkali metal (Li and Na) decorated C₂₀ fullerene: A density functional study. International Journal of Hydrogen Energy, 2021, 46(80): 40251-40261.

Sun, Q., Wang, Q., Jena, P. Functionalized heterofullerenes for hydrogen storage. Applied Physics Letters, 2009, 94(1).

Srinivasu, K., Ghosh, S. K. Transition metal decorated porphyrin-like porous fullerene: Promising materials for molecular hydrogen adsorption. The Journal of Physical Chemistry C, 2012, 116(48): 25184-25189.

Sun, L., Zheng, W., Kang, F., et al. On-surface synthesis and characterization of anti-aromatic cyclo[12]carbon and cyclo[20]carbon. Nature Communications, 2024, 15(1): 7649.

Suresh, C. H., Remya, G. S., Anjalikrishna, P. K. Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2022, 12(5): e1601.

Spisak, S. N., Wei, Z., O’Neil, N. J., et al. Convex and concave encapsulation of multiple potassium ions by sumanenyl anions. Journal of the American Chemical Society, 2015, 137(31): 9768-9771.

Trzesowska, N., Wysokiński, R., Michalczyk, M., et al. Trapping of small molecules within single or double cyclo[18]carbon rings. Molecules, 2023, 28(5): 2157.

Frisch, M. J., Trucks, G. W., Schlegel, H. B., et al. Gaussian 16 Rev C.02. Gaussian, Inc., Wallingford, CT, 2016.

Tsipas, P., Kassavetis, S., Tsoutsou, D., et al. Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag (111). Applied Physics Letters, 2013, 103(25): 251605.

Tang, C., Bando, Y., Ding, X., et al. Catalyzed collapse and enhanced hydrogen storage of BN nanotubes. Journal of the American Chemical Society, 2002, 124(49): 14550-14551.

Tondare, V. N., Balasubramanian, C., Shende, S. V., et al. Field emission from open ended aluminum nitride nanotubes. Applied Physics Letters, 2002, 80(25): 4813-4815.

U.S. Department of Energy. Funding opportunities: DOE Technical targets for onboard hydrogen storage for light-duty vehicles. Alternative Fuels and Feedstocks Office.

Vidali, G., Ihm, G., Kim, H. Y., et al. Potentials of physical adsorption. Surface Science Reports, 1991, 12(4): 135-181.

Venkataramanan, N. S., Khazaei, M., Sahara, R., et al. First-principles study of hydrogen storage over Ni and Rh doped BN sheets. Chemical Physics, 2009, 359(1-3): 173-178.

Valencia, H., Gil, A., Frapper, G. Trends in the hydrogen activation and storage by adsorbed 3d transition metal atoms onto graphene and nanotube surfaces: A DFT study and molecular orbital analysis. The Journal of Physical Chemistry C, 2015, 119(10): 5506-5522.

Wang, S., Liu, C., Zhu, Y. Boosting ambient hydrogen storage in graphene via structural and functional designs: A review. Advanced Energy and Sustainability Research, 2025, 6(6): 2400362.

Wei, D., Liu, Y., Wang, Y., et al. Synthesis of N-doped graphene by chemical vapor deposition and its electrical properties. Nano Letters, 2009, 9(5): 1752-1758.

Wang, X., Sun, G., Routh, P., et al. Heteroatom-doped graphene materials: Syntheses, properties and applications. Chemical Society Reviews, 2014, 43(20): 7067-7098.

Wu, X., Yang, J., Hou, J., et al. Defects-enhanced dissociation of H₂ on boron nitride nanotubes. The Journal of Chemical Physics, 2006, 124(5).

Wang, X., Qi, H., Ma, L., et al. Superalkali NLi₄ anchored on BN sheets for reversible hydrogen storage. Applied Physics Letters, 2021, 118(9).

Wang, L., Zhang, Z., Ma, L., et al. First-principles study of hydrogen storage on Li, Na and K-decorated defective boron nitride nanosheets. The European Physical Journal B, 2022, 95(3): 50.

Wang, T., Wang, C., Huo, Y., et al. Hydrogen storage in C-doped h-BN decorated with titanium atom: A computational study. Chemical Physics Letters, 2022, 803: 139853.

Wu, Q., Hu, Z., Wang, X., et al. Synthesis and characterization of faceted hexagonal aluminum nitride nanotubes. Journal of the American Chemical Society, 2003, 125(34): 10176-10177.

Wang, Q., Sun, Q., Jena, P., et al. Potential of AlN nanostructures as hydrogen storage materials. ACS Nano, 2009, 3(3): 621-626.

Wu, H., Zhang, F., Xu, X., et al. Geometric and energetic aspects of aluminum nitride cages. The Journal of Physical Chemistry A, 2003, 107(1): 204-209.

Wang, G., Yuan, H., Kuang, A., et al. High-capacity hydrogen storage in Li-decorated (AlN)ₙ (n = 12, 24, 36) nanocages. International Journal of Hydrogen Energy, 2014, 39(8): 3780-3789.

Yao, X., Nair, A. K. N., Ruslan, M. F. A. C., et al. Interfacial properties of the hydrogen + brine system in the presence of hydrophilic silica. International Journal of Hydrogen Energy, 2025, 101: 741-749.

Yeamin, M. B., Faginas-Lago, N., Albertí, M., et al. Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: Coronene as a case study. RSC Advances, 2014, 4(97): 54447-54453.

Yoon, M., Yang, S., Hicke, C., et al. Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage. Physical Review Letters, 2008, 100(20): 206806.

Yoon, M., Yang, S., Wang, E., et al. Charged fullerenes as high-capacity hydrogen storage media. Nano Letters, 2007, 7(9): 2578-2583.

Ziółkowski, M., Grabowski, S. J., Leszczynski, J. Cooperativity in hydrogen-bonded interactions: Ab initio and “atoms in molecules” analyses. The Journal of Physical Chemistry A, 2006, 110(20): 6514-6521.

Zheng, N., Yang, S., Xu, H. A DFT study of the enhanced hydrogen storage performance of the Li-decorated graphene nanoribbons. Vacuum, 2020, 171: 109011.

Zhang, N., Shi, Y., Li, J., et al. Potential applications of OLi₃-decorated h-BN monosheet for high hydrogen storage. Applied Physics Letters, 2023, 123(8).

Zhou, X., Chu, W., Zhou, Y., et al. DFT simulation on H₂ adsorption over Ni-decorated defective h-BN nanosheets. Applied Surface Science, 2018, 439: 246-253.

Zhang, X., Liu, Z., Hark, S. Synthesis and optical characterization of single-crystalline AlN nanosheets. Solid State Communications, 2007, 143(6-7): 317-320.

Zhao, J., Buldum, A., Han, J., et al. Gas molecule adsorption in carbon nanotubes and nanotube bundles. Nanotechnology, 2002, 13(2): 195-200.

Zhou, Z., Gao, X., Yan, J., et al. Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations. Carbon, 2006, 44(5): 939-947.

Zhou, J., Wang, Q., Sun, Q., et al. Enhanced hydrogen storage on Li functionalized BC₃ nanotube. The Journal of Physical Chemistry C, 2011, 115(13): 6136-6140.

Yildirim, T., Ciraci, S. Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium. Physical Review Letters, 2005, 94(17): 175501.

Zhang, Z., Zheng, W., Jiang, Q. Hydrogen adsorption on Ce/BNNT systems: A DFT study. International Journal of Hydrogen Energy, 2012, 37(6): 5090-5099.

Zhang, L., Wu, P., Sullivan, M. B. Hydrogen adsorption on Rh, Ni, and Pd functionalized single-walled boron nitride nanotubes. The Journal of Physical Chemistry C, 2011, 115(10): 4289-4296.

Zimmermann, U., Malinowski, N., Näher, U., et al. Multilayer metal coverage of fullerene molecules. Physical Review Letters, 1994, 72(22): 3542.

Zhao, Y., Kim, Y. H., Dillon, A. C., et al. Hydrogen storage in novel organometallic buckyballs. Physical Review Letters, 2005, 94(15): 155504.

Zhang, Y., Scanlon, L. G., Rottmayer, M. A., et al. Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene. The Journal of Physical Chemistry B, 2006, 110(45): 22532-22541.

Zhang, Y., Zheng, X., Zhang, S., et al. Bare and Ni decorated Al₁₂N₁₂ cage for hydrogen storage: A first-principles study. International Journal of Hydrogen Energy, 2012, 37(17): 12411-12419.

Zhang, J., Qi, P., Zheng, X. Theoretical study of hydrogen storage in Li-decorated Al₁₂N₁₂ clusters. Computational and Theoretical Chemistry, 2024, 1236: 114607.