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Hydrogen storage properties of light transition metal clusters coated on bowl-shaped carbon nanostructures Cover

Hydrogen storage properties of light transition metal clusters coated on bowl-shaped carbon nanostructures

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Open Access
|Sep 2026

References

  1. Abe JO, Popoola API, Ajenifuja E, Popoola OM (2019) Hydrogen energy, economy and storage: Review and recommendation. Int. J. Hydrogen Energy. doi. org/10.1016/j.ijhydene.2019.04.068.
  2. Alonso-Lanza T, Mananes Á, Ayuela A (2017) Interaction of Cobalt Atoms, Dimers, and Co4 Clusters with Circumcoronene: A Theoretical Study. Journal of Physical Chemistry C 121, 18900—18908. doi. org/10.1021/acs.jpcc.7b04369.
  3. Awad M, Said A, Saad MH, Farouk A, Mahmoud MM, Alshammari MS, Alghaythi ML, Abdel Aleem SHE, Abdelaziz AY, Omar AI (2024) A review of water electrolysis for green hydrogen generation considering PV/wind/hybrid/hydropower/geothermal/tidal and wave/biogas energy systems, economic analysis, and its application. Alexandria Engineering Journal. doi. org/10.1016/j.aej.2023.12.032.
  4. Bader RFW (1990) Atoms in molecules: a quantum theory, International series of monographs on chemistry; 22. Clarendon Press; New York, Oxford.
  5. Balat M (2008) Potential importance of hydrogen as a future solution to environmental and transportation problems. Int. J. Hydrogen Energy 33, 4013—4029. doi.org/10.1016/j.ijhydene.2008.05.047.
  6. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A (Coll Park). 38, 3098. doi.org/10.1103/PhysRevA.38.3098.
  7. Becke AD, Becke DA (1993) Density-functional thermochemistry. III. The role of exact exchange. JChPh 98, 5648—5652. doi.org/10.1063/1.464913.
  8. Bianchi R, Gervasio G, Marabello D (2000) Experimental electron density analysis of Mn2(CO)10: Metal-metal and metal-ligand bond characterization. Inorg. Chem. 39, 2360—2366. doi.org/10.1021/ic991316e.
  9. Bosu S, Rajamohan N (2024) Recent advancements in hydrogen storage — Comparative review on methods, operating conditions and challenges. Int. J. Hydrogen Energy 52, 352—370. doi.org/10.1016/j. ijhydene.2023.01.344.
  10. Brigljević B, Byun M, Lim H (2020) Design, economic evaluation, and market uncertainty analysis of LOHC-based, CO2 free, hydrogen delivery systems. Appl. Energy 274. doi.org/10.1016/j.apenergy.2020.115314.
  11. Clementi E, Raimondi DL, Reinhardt WP (1967) Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons. J. Chem. Phys. 47, 1300—1307. doi.org/10.1063/1.1712084.
  12. Darvish Ganji M, Hosseini-Khah SM, Amini-Tabar Z (2015) Theoretical insight into hydrogen adsorption onto graphene: A first-principles B3LYP-D3 study. Physical Chemistry Chemical Physics 17, 2504—2511. doi.org/10.1039/c4cp04399e.
  13. Firme CL, Antunes OAC, Esteves PM (2009) Relation between bond order and delocalization index of QTAIM. Chem. Phys. Lett. 468, 129—133. doi. org/10.1016/j.cplett.2008.12.004
  14. Fradera X, Austen MA, Bader RFW (1999) The Lewis Model and Beyond. Journal of Physical Chemistry A 103, 304—314. doi.org/10.1021/jp983362q
  15. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams-Young D, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K, Montgomery JA, Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian 16, Revision C.01.
  16. Germán E, Alonso JA, Janssens E, López MJ (2021) C60Con complexes as hydrogen adsorbing materials. Int. J. Hydrogen Energy 46, 20594—20606. doi. org/10.1016/j.ijhydene.2021.03.179.
  17. Grimme S, Hansen A, Brandenburg JG, Bannwarth C (2016) Dispersion-Corrected Mean-Field Electronic Structure Methods. Chem. Rev. 116, 5105—5154. doi. org/10.1021/acs.chemrev.5b00533.
  18. Höök M, Tang X (2013) Depletion of fossil fuels and anthropogenic climate change-A review. Energy Policy 52, 797—809. doi.org/10.1016/j.enpol.2012.10.046.
  19. Kayanuma M, Nagashima U, Nishihara H, Kyotani T, Ogawa H (2010) Adsorption and diffusion of atomic hydrogen on a curved surface of microporous carbon: A theoretical study. Chem. Phys. Lett. 495, 251—255. doi.org/10.1016/j.cplett.2010.06.077.
  20. Klebanoff LE, Keller JO (2013) 5 Years of hydrogen storage research in the U.S. DOE Metal Hydride Center of Excellence (MHCoE). Int. J. Hydrogen Energy. doi.org/10.1016/j.ijhydene.2013.01.051.
  21. Klopčič N, Grimmer I, Winkler F, Sartory M, Trattner A (2023) A review on metal hydride materials for hydrogen storage. J. Energy Storage. doi. org/10.1016/j.est.2023.108456.
  22. Krasnov PO, Ding F, Singh AK, Yakobson BI (2007) Clustering of Sc on SWNT and reduction of hydrogen uptake: Ab-initio all-electron calculations. Journal of Physical Chemistry C 111, 17977—17980. doi. org/10.1021/jp077264t.
  23. Kubas GJ (2007) Fundamentals of H 2 binding and reactivity on transition metals underlying hydrogenase function and H 2 production and storage. Chem. Rev. doi.org/10.1021/cr050197j.
  24. Kubas GJ, Ryan RR, Swanson BI, Vergamini PJ, Wasserman HJ (1984) Characterization of the first examples of isolable molecular hydrogen complexes, M(CO)3(PR3)2(H2) (M = molybdenum or tungsten; R = Cy or isopropyl). Evidence for a side-on bonded dihydrogen ligand. J. Am. Chem. Soc. 106, 451—452. doi.org/10.1021/ja00314a049.
  25. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785. doi.org/10.1103/PhysRevB.37.785.
  26. Lelieveld J, Klingmüller K, Pozzer A, Burnett RT, Haines A, Ramanathan V (2019) Effects of fossil fuel and total anthropogenic emission removal on public health and climate. Proc. Natl. Acad. Sci. U. S. A. 116, 7192—7197. doi.org/10.1073/pnas.1819989116
  27. Luo Z, Fan X, Pan R, An Y (2017) A first-principles study of Sc-decorated graphene with pyridinic-N defects for hydrogen storage. Int. J. Hydrogen Energy 42, 3106—3113. doi.org/10.1016/j.ijhydene.2016.11.039.
  28. Malček M, Müllerová S, Bučinský L (2022) Theoretical study of hydrogen adsorption on the graphene quantum dots doped with various first row transition metals: Switch of spin state as a way to improve H2 adsorption. Physica E Low. Dimens. Syst. Nanostruct. 139, 115144. doi.org/https://doi.org/10.1016/j.physe.2022.115144.
  29. Malček M, Sredojević DN, Tkáč O, Bucinsky L (2023) Effect of surface curvature on the hydrogen storage capacity of the Sc-, Ti-, and V-doped graphene surfaces: Theoretical study. Diam. Relat. Mater. 139. doi.org/10.1016/j.diamond.2023.110335.
  30. Momma K, Izumi F (2011) VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272—1276. https://doi.org/10.1107/S0021889811038970.
  31. Montejo-Alvaro F, Alfaro-López HM, Salinas-Juárez MG, Rojas-Chávez H, Peralta-González MS, Mondaca-Espinoza FJ, Cruz-Martínez H (2022) Metal clusters/modified graphene composites with enhanced CO adsorption: a density functional theory approach. Journal of Nanoparticle Research 25, 11. doi. org/10.1007/s11051-022-05656-4.
  32. O’Boyle NM, Tenderholt AL, Langner KM (2008) GaussSum.
  33. Niaz S, Manzoor T, Pandith AH (2015) Hydrogen storage: Materials, methods and perspectives. Renewable and Sustainable Energy Reviews. doi.org/10.1016/j. rser.2015.05.011.
  34. Panigrahi P, Kumar A, Karton A, Ahuja R, Hussain T (2020) Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping. Int. J. Hydrogen Energy 45, 3035—3045. doi. org/10.1016/j.ijhydene.2019.11.184.
  35. Parkar P, Chaudhari A (2024) Hydrogen storage properties of Ti-doped C20 nanocage and its derivatives: A comprehensive density functional theory investigation. Mater. Chem. Phys. 319. doi. org/10.1016/j.matchemphys.2024.129340.
  36. Petrushenko IK, Petrushenko KB (2019) Hydrogen physisorption on nitrogen-doped graphene and graphene-like boron nitride-carbon heterostructures: a DFT study. Surfaces and Interfaces 17. doi. org/10.1016/j.surfin.2019.100355.
  37. Sarfaraz S, Yar M, Hussain R, Ayub K (2023) Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study. Int. J. Hydrogen Energy 48, 20633—20645. doi.org/10.1016/j. ijhydene.2023.03.018.
  38. Scott LT, Bratcher MS, Hagen S (1996) Synthesis and Characterization of a C36H12 Fullerene Subunit. J. Am. Chem. Soc. 118, 8743—8744. doi.org/10.1021/ja9621511.
  39. Singla M, Jaggi N (2021) Theoretical investigations of hydrogen gas sensing and storage capacity of graphene-based materials: A review. Sens. Actuators A Phys. doi.org/10.1016/j.sna.2021.113118.
  40. Sun Q, Wang Q, Jena P, Kawazoe Y (2005) Clustering of Ti on a C60 surface and its effect on hydrogen storage. J. Am. Chem. Soc. 127, 14582—14583. doi. org/10.1021/ja0550125.
  41. Tabtimsai C, Rakrai W, Wanno B (2017) Hydrogen adsorption on graphene sheets doped with group 8B transition metal: A DFT investigation. Vacuum 139, 101—108. doi.org/10.1016/j.vacuum.2017.02.013.
  42. Todd A Keith (2019) AIMAll (Version 19.10.12).
  43. Tsogt N, Gbadago DQ, Hwang S (2024) Exploring the potential of liquid organic hydrogen carrier (LOHC) system for efficient hydrogen storage and Transport: A Techno-Economic and energy analysis perspective. Energy Convers. Manag. 299. doi.org/10.1016/j. enconman.2023.117856.
  44. Usman MR (2022) Hydrogen storage methods: Review and current status. Renewable and Sustainable Energy Reviews. doi.org/10.1016/j.rser.2022.112743.
  45. Valencia H, Gil A, Frapper G (2015) 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 119, 5506—5522. doi.org/10.1021/jp512920f.
  46. Vosko SH, Wilk L, Nusair M, Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. CaJPh 59, 1200. doi.org/10.1139/P80-159.
  47. Yang J, Grzech A, Mulder FM, Dingemans TJ (2013) The hydrogen storage capacity of mono-substituted MOF-5 derivatives: An experimental and computational approach. Microporous and Mesoporous Materials 171, 65—71. doi.org/10.1016/j.micromeso.2012.12.035.
  48. Yu S, Jing G, Li S, Li Z, Ju X (2020) Tuning the hydrogen storage properties of MOF-650: A combined DFT and GCMC simulations study. Int. J. Hydrogen Energy 45, 6757—6764. doi. org/10.1016/j.ijhydene.2019.12.114.
  49. Zainal BS, Ker PJ, Mohamed H, Ong HC, Fattah IMR, Rahman SMA, Nghiem LD, Mahlia TMI (2024) Recent advancement and assessment of green hydrogen production technologies. Renewable and Sustainable Energy Reviews. doi.org/10.1016/j.rser.2023.113941.
DOI: https://doi.org/10.2478/acs-2026-0004 | Journal eISSN: 1339-3065 (formerly 1337-978X) | Journal ISSN: 1337-978X
Language: English
Page range: 31 - 42
Published online: Sep 30, 2026
Published in print: Jan 1, 2026
Published by: Slovak University of Technology in Bratislava
In partnership with: Paradigm Publishing Services
Publication frequency: Volume open
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© 2026 Ondrej Tkáč, Michal Malček, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.