DataVXCarbon LettersPaper
journal article·2026-03

Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials

Bauyrzhan Myrzakhmetov, Toreniyaz Shomenov, Fail Sultanov, Almagul Mentbayeva, Wenli Zhang, Yanwei Wang

Carbon Letters· Volume 36· Issue 2
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Nanomaterials

OpenAlex topics: Hydrogen Storage and Materials · Electrocatalysts for Energy Conversion · Graphene research and applications

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References (100+)

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1. Zhang L, Jia C, Bai F, Wang W, An S, Zhao K, Li Z, Li J, Sun H (2024) A comprehensive review of the promising clean energy carrier: hydrogen production, transportation, storage, and utilization (hptsu) technologies. Fuel 355:129455. https://doi.org/10.1016/j.fuel.2023.12945510.1016/j.fuel.2023.129455 ↗
2. Akpasi SO, Smarte Anekwe IM, Tetteh EK, Amune UO, Mustapha SI, Kiambi SL (2025) Hydrogen as a clean energy carrier: advancements, challenges, and its role in a sustainable energy future. Clean Energy 9(1):52–88. https://doi.org/10.1093/ce/zkae11210.1093/ce/zkae112 ↗
3. Duro JA, Lauk C, Kastner T, Erb K-H, Haberl H (2020) Global inequalities in food consumption, cropland demand and land-use efficiency: a decomposition analysis. Glob Environ Chang 64:102124. https://doi.org/10.1016/j.gloenvcha.2020.10212410.1016/j.gloenvcha.2020.102124 ↗
4. Kourougianni F, Arsalis A, Olympios AV, Yiasoumas G, Konstantinou C, Papanastasiou P, Georghiou GE (2024) A comprehensive review of green hydrogen energy systems. Renewable Energy 231:120911. https://doi.org/10.1016/j.renene.2024.12091110.1016/j.renene.2024.120911 ↗
5. Ather H, Ilyas SZ, Jalil A, Zahid U (2021) Monetization of the environmental damage caused by fossil fuels. Environ Sci Pollut Res 28(17):21204–2121110.1007/s11356-020-12205-w ↗
6. Stolten D, Emonts B (2016) Hydrogen science and engineering: materials, processes, systems and technology. Wiley-VCH, Weinheim, Germany. https://doi.org/10.1002/978352767426810.1002/9783527674268 ↗
7. Wang J, Azam W (2024) Natural resource scarcity, fossil fuel energy consumption, and total greenhouse gas emissions in top emitting countries. Geosci Front 15(2):101757. https://doi.org/10.1016/j.gsf.2023.10175710.1016/j.gsf.2023.101757 ↗
8. Rahman A, Farrok O, Haque MM (2022) Environmental impact of renewable energy source based electrical power plants: solar, wind, hydroelectric, biomass, geothermal, tidal, ocean, and osmotic. Renew Sustain Energy Rev 161:112279. https://doi.org/10.1016/j.rser.2022.11227910.1016/j.rser.2022.112279 ↗
9. Li X, Wang Q, Wu S, Hu Z, Bai J (2024) Critical upstream technologies for hydrogen energy industry: research progress on ammonia decomposition catalysts. Sustain Chem Pharm 38:101492. https://doi.org/10.1016/j.scp.2024.10149210.1016/j.scp.2024.101492 ↗
10. Asghar U, Rafiq S, Anwar A, Iqbal T, Ahmed A, Jamil F, Khurram MS, Akbar MM, Farooq A, Shah NS, Park Y-K (2021) Review on the progress in emission control technologies for the abatement of co2, sox and nox from fuel combustion. J Environ Chem Eng 9(5):106064. https://doi.org/10.1016/j.jece.2021.10606410.1016/j.jece.2021.106064 ↗
11. Hren R, Vujanović A, Van Fan Y, Klemeš JJ, Krajnc D, Čuček L (2023) Hydrogen production, storage and transport for renewable energy and chemicals: an environmental footprint assessment. Renew Sustain Energy Rev 173:113113. https://doi.org/10.1016/j.rser.2022.11311310.1016/j.rser.2022.113113 ↗
12. Striolo A, Huang S (2022) Upcoming transformations in integrated energy/chemicals sectors: some challenges and several opportunities. The J Phys Chem C 126(51):21527–21541. https://doi.org/10.1021/acs.jpcc.2c0519210.1021/acs.jpcc.2c05192 ↗
13. Yu M, Wang K, Vredenburg H (2021) Insights into low-carbon hydrogen production methods: green, blue and aqua hydrogen. Int J Hydrogen Energy 46(41):21261–21273. https://doi.org/10.1016/j.ijhydene.2021.04.01610.1016/j.ijhydene.2021.04.016 ↗
14. Buchner GA, Zimmermann AW, Hohgräve AE, Schomäcker R (2018) Techno-economic assessment framework for the chemical industry–based on technology readiness levels. Indust Eng Chem Res 57(25):8502–8517. https://doi.org/10.1021/acs.iecr.8b0124810.1021/acs.iecr.8b01248 ↗
15. Moni SM, Mahmud R, High K, Carbajales-Dale M (2020) Life cycle assessment of emerging technologies: a review. J Ind Ecol 24(1):52–63. https://doi.org/10.1111/jiec.1296510.1111/jiec.12965 ↗
16. Zimmermann AW, Wunderlich J, Müller L, Buchner GA, Marxen A, Michailos S, Armstrong K, Naims H, McCord S, Styring P, Sick V, Schomäcker R (2020) Techno-economic assessment guidelines for CO2 utilization. Frontiers in Energy Res 8:5. https://doi.org/10.3389/fenrg.2020.0000510.3389/fenrg.2020.00005 ↗
17. Marouani I, Guesmi T, Alshammari BM, Alqunun K, Alzamil A, Alturki M, Hadj Abdallah H (2023) Integration of renewable-energy-based green hydrogen into the energy future. Processes 11(9):2685. https://doi.org/10.3390/pr1109268510.3390/pr11092685 ↗
18. Hassan Q, Abdulateef AM, Hafedh SA, Al-samari A, Abdulateef J, Sameen AZ, Salman HM, Al-Jiboory AK, Wieteska S, Jaszczur M (2023) Renewable energy-to-green hydrogen: a review of main resources routes, processes and evaluation. Int J Hydrogen Energy 48(46):17383–17408. https://doi.org/10.1016/j.ijhydene.2023.01.17510.1016/j.ijhydene.2023.01.175 ↗
19. Hassan Q, Algburi S, Sameen AZ, Salman HM, Jaszczur M (2024) Green hydrogen: a pathway to a sustainable energy future. Int J Hydrogen Energy 50:310–333. https://doi.org/10.1016/j.ijhydene.2023.08.32110.1016/j.ijhydene.2023.08.321 ↗
20. Ren J, Musyoka NM, Langmi HW, Mathe M, Liao S (2017) Current research trends and perspectives on materials-based hydrogen storage solutions: a critical review. Int J Hydrogen Energy 42(1):289–311. https://doi.org/10.1016/j.ijhydene.2016.11.19510.1016/j.ijhydene.2016.11.195 ↗
21. Schlapbach L, Züttel A (2010) Hydrogen-storage materials for mobile applications. Nature Publishing Group / Springer Nature, pp 265–270. https://doi.org/10.1142/9789814317665_003810.1142/9789814317665_0038 ↗
22. Züttel A (2003) Materials for hydrogen storage. Mater Today 6(9):24–33. https://doi.org/10.1016/S1369-7021(03)00922-210.1016/S1369-7021(03)00922-2 ↗
23. Jain IP, Lal C, Jain A (2010) Hydrogen storage in mg: a most promising material. Int J Hydrogen Energy 35(10):5133–5144. https://doi.org/10.1016/j.ijhydene.2009.08.08810.1016/j.ijhydene.2009.08.088 ↗
24. Bhatia SK, Myers AL (2006) Optimum conditions for adsorptive storage. Langmuir 22(4):1688–1700. https://doi.org/10.1021/la052381610.1021/la0523816 ↗
25. Sakintuna B, Lamari-Darkrim F, Hirscher M (2007) Metal hydride materials for solid hydrogen storage: a review. Int J Hydrogen Energy 32(9):1121–1140. https://doi.org/10.1016/j.ijhydene.2006.11.02210.1016/j.ijhydene.2006.11.022 ↗
26. Li H, Eddaoudi M, O’Keeffe M, Yaghi OM (1999) Design and synthesis of an exceptionally stable and highly porous metal-organic framework. Nat 402(6759):276–279. https://doi.org/10.1038/4624810.1038/46248 ↗
27. Darkrim FL, Malbrunot P, Tartaglia GP (2002) Review of hydrogen storage by adsorption in carbon nanotubes. Int J Hydrogen Energy 27(2):193–202. https://doi.org/10.1016/S0360-3199(01)00103-310.1016/S0360-3199(01)00103-3 ↗
28. Tozzini V, Pellegrini V (2013) Prospects for hydrogen storage in graphene. Phys Chem Chem Phys 15:80–89. https://doi.org/10.1039/C2CP42538F10.1039/C2CP42538F ↗
29. Jena P (2011) Materials for hydrogen storage: past, present, and future. J Phys Chem Lett 2(3):206–211. https://doi.org/10.1021/jz101537210.1021/jz1015372 ↗
30. Xia Y, Yang Z, Zhu Y (2013) Porous carbon-based materials for hydrogen storage: advancement and challenges. J Mater Chem A 1:9365–9381. https://doi.org/10.1039/C3TA10583K10.1039/C3TA10583K ↗
31. Xu Y, Zhou Y, Li Y, Liu Y, Ding Z (2024) Advanced carbon architectures for hydrogen storage: from synthesis to performance enhancement. J Environ Chem Eng 12(6):114497. https://doi.org/10.1016/j.jece.2024.11449710.1016/j.jece.2024.114497 ↗
32. Yang J, Sudik A, Wolverton C, Siegel DJ (2010) High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery. Chem Soc Rev 39:656–675. https://doi.org/10.1039/B802882F10.1039/B802882F ↗
33. Cruz-Martínez H, García-Hilerio B, Montejo-Alvaro F, Gazga-Villalobos A, Rojas-Chávez H, Sánchez-Rodríguez EP (2024) Density functional theory-based approaches to improving hydrogen storage in graphene-based materials. Molecules 29:436. https://doi.org/10.3390/molecules2902043610.3390/molecules29020436 ↗
34. Mohan M, Sharma VK, Kumar EA, Gayathri V (2019) Hydrogen storage in carbon materials–a review. Energy Storage 1(2):35. https://doi.org/10.1002/est2.3510.1002/est2.35 ↗
35. Shiraz HG, Tavakoli O (2017) Investigation of graphene-based systems for hydrogen storage. Renew Sustain Energy Rev 74:104–109. https://doi.org/10.1016/j.rser.2017.02.05210.1016/j.rser.2017.02.052 ↗
36. Wang S, Liu C, Zhu Y (2025) Boosting ambient hydrogen storage in graphene via structural and functional designs: a review. Adv Energy Sustain Res 6(6):2400362. https://doi.org/10.1002/aesr.20240036210.1002/aesr.202400362 ↗
37. Sotsky L, Castillo A, Ramos H, Mitchko E, Heuvel-Horwitz J, Bick B, Mahajan D, Wong SS (2024) Hydrogen storage properties of metal-modified graphene materials. Energies 17(16):3944. https://doi.org/10.3390/en1716394410.3390/en17163944 ↗
38. Daulbayev C, Lesbayev B, Bakbolat B, Kaidar B, Sultanov F, Yeleuov M, Ustayeva G, Rakhymzhan N (2022) A mini-review on recent trends in prospective use of porous 1d nanomaterials for hydrogen storage. S Afr J Chem Eng 39(1):52–61. https://doi.org/10.1016/j.sajce.2021.11.00810.1016/j.sajce.2021.11.008 ↗
39. Schaefer S, Fierro V, Szczurek A, Izquierdo MT, Celzard A (2016) Physisorption, chemisorption and spill-over contributions to hydrogen storage. Int J Hydrogen Energy 41(39):17442–17452. https://doi.org/10.1016/j.ijhydene.2016.07.26210.1016/j.ijhydene.2016.07.262 ↗
40. Jain V, Kandasubramanian B (2020) Functionalized graphene materials for hydrogen storage. J Mater Sci 55(5):1865–1903. https://doi.org/10.1007/s10853-019-04150-y10.1007/s10853-019-04150-y ↗
41. Bilić A, Gale JD (2008) Chemisorption of molecular hydrogen on carbon nanotubes: a route to effective hydrogen storage? The J of Phys Chem C 112(32):12568–12575. https://doi.org/10.1021/jp802104n10.1021/jp802104n ↗
42. Ding F, Yakobson BI (2011) Challenges in hydrogen adsorptions: from physisorption to chemisorption. Front Phys 6(2):142–150. https://doi.org/10.1007/s11467-011-0171-610.1007/s11467-011-0171-6 ↗
43. Srinivasan S, Demirocak DE, Kaushik A, Sharma M, Chaudhary GR, Hickman N, Stefanakos E (2020) Reversible hydrogen storage using nanocomposites. Appl Sci 10(13):4618. https://doi.org/10.3390/app1013461810.3390/app10134618 ↗
44. Boateng E, Thiruppathi AR, Hung C-K, Chow D, Sridhar D, Chen A (2023) Functionalization of graphene-based nanomaterials for energy and hydrogen storage. Electrochim Acta 452:142340. https://doi.org/10.1016/j.electacta.2023.14234010.1016/j.electacta.2023.142340 ↗
45. Boateng E, Chen A (2020) Recent advances in nanomaterial-based solid-state hydrogen storage. Mater Today Adv 6:100022. https://doi.org/10.1016/j.mtadv.2019.10002210.1016/j.mtadv.2019.100022 ↗
46. Gadipelli S, Guo ZX (2015) Graphene-based materials: synthesis and gas sorption, storage and separation. Prog Mater Sci 69:1–60. https://doi.org/10.1016/j.pmatsci.2014.10.00410.1016/j.pmatsci.2014.10.004 ↗
47. Liu Y, Zhang Z, Wang T (2018) Enhanced hydrogen storage performance of three-dimensional hierarchical porous graphene with nickel nanoparticles. Int J Hydrogen Energy 43(24):11120–11131. https://doi.org/10.1016/j.ijhydene.2018.04.20210.1016/j.ijhydene.2018.04.202 ↗
48. Osman AI, Nasr M, Eltaweil AS, Hosny M, Farghali M, Al-Fatesh AS, Rooney DW, Abd El-Monaem EM (2024) Advances in hydrogen storage materials: harnessing innovative technology, from machine learning to computational chemistry, for energy storage solutions. Int J Hydrogen Energy 67:1270–1294. https://doi.org/10.1016/j.ijhydene.2024.03.22310.1016/j.ijhydene.2024.03.223 ↗
49. Mroz AM, Posligua V, Tarzia A, Wolpert EH, Jelfs KE (2022) Into the unknown: how computation can help explore uncharted material space. J Am Chem Soc 144(41):18730–18743. https://doi.org/10.1021/jacs.2c0683310.1021/jacs.2c06833 ↗
50. Montejo-Ráez A, Jiménez-Zafra SM (2022) Current approaches and applications in natural language processing. Appl Sci 12(10):4859. https://doi.org/10.3390/app1210485910.3390/app12104859 ↗
51. Lai Q, Sun Y, Wang T, Modi P, Cazorla C, Demirci UB, Ares Fernandez JR, Leardini F, Aguey-Zinsou K-F (2019) How to design hydrogen storage materials? Fundamentals, synthesis, and storage tanks. Adv Sustain Syst 3(9):1900043. https://doi.org/10.1002/adsu.20190004310.1002/adsu.201900043 ↗
52. Wang T, Pan R, Martins ML, Cui J, Huang Z, Thapaliya BP, Do-Thanh C-L, Zhou M, Fan J, Yang Z, Chi M, Kobayashi T, Wu J, Mamontov E, Dai S (2023) Machine-learning-assisted material discovery of oxygen-rich highly porous carbon active materials for aqueous supercapacitors. Nat Commun 14(1):4607. https://doi.org/10.1038/s41467-023-40282-110.1038/s41467-023-40282-1 ↗
53. Borboudakis G, Stergiannakos T, Frysali M, Klontzas E, Tsamardinos I, Froudakis GE (2017) Chemically intuited, large-scale screening of mofs by machine learning techniques. NPJ Comput Mater 3(1):40. https://doi.org/10.1038/s41524-017-0045-810.1038/s41524-017-0045-8 ↗
54. Lv C, Zhou X, Zhong L, Yan C, Srinivasan M, Seh ZW, Liu C, Pan H, Li S, Wen Y, Yan Q (2022) Machine learning: an advanced platform for materials development and state prediction in lithium-ion batteries. Adv Mater 34(25):2101474. https://doi.org/10.1002/adma.20210147410.1002/adma.202101474 ↗
55. Kim J, Kang D, Kim S, Jang HW (2021) Catalyze materials science with machine learning. ACS Mater Lett 3(8):1151–1171. https://doi.org/10.1021/acsmaterialslett.1c0020410.1021/acsmaterialslett.1c00204 ↗
56. Bi L, Miao Z, Ge Y, Liu Z, Xu Y, Yin J, Huang X, Wang Y, Yang Z (2022) Density functional theory study on hydrogen storage capacity of metal-embedded penta-octa-graphene. Int J Hydrogen Energy 47(76):32552–32564. https://doi.org/10.1016/j.ijhydene.2022.07.13410.1016/j.ijhydene.2022.07.134 ↗
57. Kohanoff J (2006) Electronic structure calculations for solids and molecules: theory and computational methods. Cambridge University Press, Cambridge, United Kingdom. https://doi.org/10.1017/CBO978051175561310.1017/CBO9780511755613 ↗
58. Martin RM (2020) Electronic structure: basic theory and practical methods. Cambridge University Press, Cambridge, United Kingdom. https://doi.org/10.1017/978110855558610.1017/9781108555586 ↗
59. Sholl DS, Steckel JA (2009) Density functional theory: a practical introduction. Wiley, Hoboken, New Jersey10.1002/9780470447710 ↗
60. Koch W, Holthausen MC (2001) A chemist’s guide to Density functional theory. Wiley-VCH Verlag GmbH. https://doi.org/10.1002/352760004310.1002/3527600043 ↗
61. Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the castep code. J Phys Condens Matter 14(11):2717. https://doi.org/10.1088/0953-8984/14/11/30110.1088/0953-8984/14/11/301 ↗
62. Makkar P, Ghosh NN (2021) A review on the use of dft for the prediction of the properties of nanomaterials. RSC Adv 11:27897–27924. https://doi.org/10.1039/D1RA04876G10.1039/D1RA04876G ↗
63. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):864. https://doi.org/10.1103/PhysRev.136.B86410.1103/PhysRev.136.B864 ↗
64. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4A):1133. https://doi.org/10.1103/PhysRev.140.A113310.1103/PhysRev.140.A1133 ↗
65. Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23(10):5048. https://doi.org/10.1103/PhysRevB.23.504810.1103/PhysRevB.23.5048 ↗
66. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
67. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98(7):5648–5652. https://doi.org/10.1063/1.46491310.1063/1.464913 ↗
68. Oba F, Choi M, Togo A, Tanaka I (2011) Point defects in zno: an approach from first principles. Sci Technol Adv Mater 12(3):034302. https://doi.org/10.1088/1468-6996/12/3/03430210.1088/1468-6996/12/3/034302 ↗
69. Ma X, Wu Y, Lv Y, Zhu Y (2013) Correlation effects on lattice relaxation and electronic structure of zno within the gga+u formalism. J Phys Chem C 117(49):26029–26039. https://doi.org/10.1021/jp407281x10.1021/jp407281x ↗
70. Deng X-Y, Liu G-H, Jing X-P, Tian G-S (2014) On-site correlation of p-electron in d10 semiconductor zinc oxide. Int J Quantum Chem 114(7):468–472. https://doi.org/10.1002/qua.2459310.1002/qua.24593 ↗
71. Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and mott insulators: hubbard u instead of stoner i. Phys Rev B 44(3):943. https://doi.org/10.1103/PhysRevB.44.94310.1103/PhysRevB.44.943 ↗
72. Georges A, Kotliar G, Krauth W, Rozenberg MJ (1996) Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions. Rev Mod Phys 68(1):13. https://doi.org/10.1103/RevModPhys.68.1310.1103/RevModPhys.68.13 ↗
73. Hedin L (1965) New method for calculating the one-particle green’s function with application to the electron-gas problem. Phys Rev 139(3A):796. https://doi.org/10.1103/PhysRev.139.A79610.1103/PhysRev.139.A796 ↗
74. Ong CB, Ng LY, Mohammad AW (2018) A review of zno nanoparticles as solar photocatalysts: synthesis, mechanisms and applications. Renew Sustain Energy Rev 81:536–551. https://doi.org/10.1016/j.rser.2017.08.02010.1016/j.rser.2017.08.020 ↗
75. Klingshirn C (2007) Zno: material, physics and applications. Chem Phys Chem 8(6):782–803. https://doi.org/10.1002/cphc.20070000210.1002/cphc.200700002 ↗
76. Muckerman JT, Fujita E (2011) Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime. Chem Commun 47:12456–12458. https://doi.org/10.1039/C1CC15330G10.1039/C1CC15330G ↗
77. Skúlason E, Karlberg GS, Rossmeisl J, Bligaard T, Greeley J, Jónsson H, Nørskov JK (2007) Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the $${\rm Pt(111)}$$ electrode. Phys Chem Chem Phys 9:3241–3250. https://doi.org/10.1039/B700099E10.1039/B700099E ↗
78. Cruz-Martínez H, Rojas-Chávez H, Matadamas-Ortiz PT, Ortiz-Herrera JC, López-Chávez E, Solorza-Feria O, Medina DI (2021) Current progress of $${\rm Pt}$$-based $${\rm ORR}$$ electrocatalysts for pemfcs: an integrated view combining theory and experiment. Mater Today Phys 19:100406. https://doi.org/10.1016/j.mtphys.2021.10040610.1016/j.mtphys.2021.100406 ↗
79. Tangirbergen A, Yergaliuly G, Wang Y, Tsoukalas L, Mentbayeva A, Soltabayev B (2025) Multiscale design of metal oxide semiconductor gas sensors: a dft-driven perspective on structure-property-function relationships. Materials & Design 258:114647. https://doi.org/10.1016/j.matdes.2025.11464710.1016/j.matdes.2025.114647 ↗
80. Zhao H, Yang Y, Shu X, Wang Y, Ran Q (2018) Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: a review. Adv Coll Interface Sci 256:230–241. https://doi.org/10.1016/j.cis.2018.04.00310.1016/j.cis.2018.04.003 ↗
81. Yang S, Wang X, Lei G, Xu H, Wang Z, Xiong J, Gu H (2021) A dft study on the outstanding hydrogen storage performance of the $${\rm Ti}$$-decorated $${\rm MoS}2$$ monolayer. Surfaces and Interfaces 26:101329. https://doi.org/10.1016/j.surfin.2021.10132910.1016/j.surfin.2021.101329 ↗
82. Marx D, Hutter J (2009) Ab initio molecular dynamics: basic theory and advanced methods. Cambridge University Press, Cambridge, United Kingdom. https://doi.org/10.1017/CBO978051160963310.1017/CBO9780511609633 ↗
83. Iftimie R, Minary P, Tuckerman ME (2005) Ab initio molecular dynamics: concepts, recent developments, and future trends. Proc Natl Acad Sci 102(19):6654–6659. https://doi.org/10.1073/pnas.050019310210.1073/pnas.0500193102 ↗
84. Tuckerman ME (2002) Ab initio molecular dynamics: basic concepts, current trends and novel applications. J Phys- Condens Matter 14(50):1297. https://doi.org/10.1088/0953-8984/14/50/20210.1088/0953-8984/14/50/202 ↗
85. Paquet E, Viktor H (2018) Computational methods for ab initio molecular dynamics. Adv Chem 2018:1–14. https://doi.org/10.1155/2018/983964110.1155/2018/9839641 ↗
86. Stone M (1986) Born-oppenheimer approximation and the origin of wess-zumino terms: some quantum-mechanical examples. Phys Rev D 33:1191–1194. https://doi.org/10.1103/PhysRevD.33.119110.1103/PhysRevD.33.1191 ↗
87. Car R, Parrinello M (1985) Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 55(22):2471. https://doi.org/10.1103/PhysRevLett.55.247110.1103/PhysRevLett.55.2471 ↗
88. Harun K, Salleh NA, Deghfel B, Yaakob MK, Mohamad AA (2020) Df + u calculations for electronic, structural, and optical properties of zno wurtzite structure: a review. Results Phys 16:102829. https://doi.org/10.1016/j.rinp.2019.10282910.1016/j.rinp.2019.102829 ↗
89. Mazurek AH, Szeleszczuk Ł, Pisklak DM (2021) A review on combination of ab initio molecular dynamics and nmr parameters calculations. Int J Mol Sci 22(9):437810.3390/ijms22094378 ↗
90. Putrino A, Parrinello M (2002) Anharmonic raman spectra in high-pressure ice from ab initio simulations. Phys Rev Lett 88:176401. https://doi.org/10.1103/PhysRevLett.88.17640110.1103/PhysRevLett.88.176401 ↗
91. Chai J-D, Stroud D, Hafner J, Kresse G (2003) Dynamic structure factor of liquid and amorphous ge from ab initio simulations. Phys Rev B 67:104205. https://doi.org/10.1103/PhysRevB.67.10420510.1103/PhysRevB.67.104205 ↗
92. Kuo I-FW, Mundy CJ (2004) An ab initio molecular dynamics study of the aqueous liquid-vapor interface. Sci 303(5658):658–660. https://doi.org/10.1126/science.109278710.1126/science.1092787 ↗
93. Cohen AJ, Mori-Sánchez P, Yang W (2012) Challenges for density functional theory. Chem Rev 112(1):289–320. https://doi.org/10.1021/cr200107z10.1021/cr200107z ↗
94. Ramírez-Solís A, Jolibois F, Maron L (2011) Born-oppenheimer dft molecular dynamics studies of s2o2: non-harmonic effects on the lowest energy isomers. Chem Phys Lett 510(1):21–26. https://doi.org/10.1016/j.cplett.2011.04.09110.1016/j.cplett.2011.04.091 ↗
95. Li S, Chai J-D (2020) Tao-dft-based ab initio molecular dynamics. Front Chem 8:589432. https://doi.org/10.3389/fchem.2020.58943210.3389/fchem.2020.589432 ↗
96. Hollingsworth SA, Dror RO (2018) Molecular dynamics simulation for all. Neuron 99(6):1129–1143. https://doi.org/10.1016/j.neuron.2018.08.01110.1016/j.neuron.2018.08.011 ↗
97. Dillon AC, Jones KM, Bekkedahl TA, Kiang CH, Bethune DS, Heben MJ (1997) Storage of hydrogen in single-walled carbon nanotubes. Nat 386(6623):377–379. https://doi.org/10.1038/386377a010.1038/386377a0 ↗
98. Liu C, Fan YY, Liu M, Cong HT, Cheng HM, Dresselhaus MS (1999) Hydrogen storage in single-walled carbon nanotubes at room temperature. Sci 286(5442):1127–1129. https://doi.org/10.1126/science.286.5442.112710.1126/science.286.5442.1127 ↗
99. Poirier E, Chahine R, Bénard P, Cossement D, Lafi L, Mélançon E, Bose TK, Désilets S (2004) Storage of hydrogen on single-walled carbon nanotubes and other carbon structures. Appl Phys A 78(7):961–967. https://doi.org/10.1007/s00339-003-2415-y10.1007/s00339-003-2415-y ↗
100. Patchkovskii S, Tse JS, Yurchenko SN, Zhechkov L, Heine T, Seifert G (2005) Graphene nanostructures as tunable storage media for molecular hydrogen. Proc Natl Acad Sci 102(30):10439–10444. https://doi.org/10.1073/pnas.050103010210.1073/pnas.0501030102 ↗