Skip to main content
SpringerLink
Log in

The investigation of structural, electronic, thermal, and elastic properties of X2ZnH4 (X = K, Rb and Cs) for hydrogen storage applications: DFT study

  • Published:
Optical and Quantum Electronics Aims and scope Submit manuscript

Abstract

Hydrogen storage in the solid state method focuses more on attraction and requires large-scale research. Ab initio calculations of zinc-based Alkali metal hydrides X2ZnH4 (X = K, Rb and Cs) were performed to analyse the structural, electronic, thermal, and elastic properties. Studied hydrides are stable in the orthorhombic phase with space group16- PP222. Phonon dispersion curves are calculated at ambient conditions reveals thermodynamic stability. Electronic band structures and density of states reveal that these hydrides are direct bandgap semiconductors. Also, thermoelectric properties like thermal conductivity, electrical conductivity, specific heat capacity, Seebeck coefficient, Hall coefficient and carrier concentration are investigated using BoltzTraP software. In addition, the elastic constants have been calculated, and the mechanical properties such as bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio have been calculated using these elastic constants. According to well-known Born stability criteria, K2ZnH4 and Rb2ZnH4 are mechanically stable, while Cs2ZnH4 is unstable. These hydrides might be used in hydrogen storage applications due to moderate gravimetric hydrogen density, which is 2.7 wt%, 1.6 wt%, 1.2 wt% for K2ZnH4, Rb2ZnH4, Cs2ZnH4, respectively.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  • Adimi, S., et al.: AB-initio study of pressure-induced aluminum hydrides AAlH4 (A= Li, Na, K, Rb, Cs). Int. J. Hydrog. Energy 42(40), 25303–25309 (2017)

    CAS  Google Scholar 

  • Al, S., Kurkcu, C., Yamcicier, C.J.: Structural evolution, mechanical, electronic and vibrational properties of high capacity hydrogen storage TiH4. Int. J. Hydrog. Enery 45(55), 30783–30791 (2020a)

    CAS  Google Scholar 

  • Al, S., Yortanlı, M., Mete, E.: Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties. Int. J. Hydrog. Energy 45(38), 18782–18788 (2020b)

    CAS  Google Scholar 

  • Ali, I.O.A., Joubert, D.P., Suleiman, M.S.J.T.E.P.J.B.: A theoretical investigation of structural, mechanical, electronic and thermoelectric properties of orthorhombic CH 3 NH 3 PbI 3. Eur. Phys. J. B. 91(10), 1–8 (2018)

    CAS  Google Scholar 

  • Bertheville, B., et al.: Structure data for K2MgH4 and Rb2CaH4 and comparison with hydride and fluoride analogues. J. Alloys Compd. 325(1–2), L13–L16 (2001)

    CAS  Google Scholar 

  • Birnbaum, H.K.: Mechanical properties of metal hydrides. J. Less Common Met. 104(1), 31–41 (1984)

    CAS  Google Scholar 

  • Bortz, M., et al.: Synthesis and structure determination of complex zinc hydrides part 1: Dipotassiumtetrahydridozincate (II): K2 [ZnH4]. J. Alloys Compd. 216(1), 39–42 (1994)

    CAS  Google Scholar 

  • Bortz, M., et al.: Synthesis and structure determination of complex zinc hydrides Part 3. Dirubidium-and dicaesiumtetrahydridozincate (II), Rb2ZnH4 and Cs2ZnH4. J. Alloys Compd. 248(1–2), L1-L4 (1997)

  • Broom, D.P.: Hydrogen Storage Materials: The Characterisation of Their Storage Properties. Springer Science & Business Media (2011a)

  • Broom, D.P.: Hydrogen Storage Materials: The Characterisation of Their Storage Properties, vol. 1. Springer, London (2011b)

    Google Scholar 

  • Bulusu, A., Walker, D.J.S.: Review of electronic transport models for thermoelectric materials. Superlattices Microstruct. 44(1), 1–36 (2008)

    ADS  CAS  Google Scholar 

  • Chen, X.-F.J.I.: Periodic Density Functional Theory (PDFT) simulating crystal structures with microporous CHA framework: An accuracy and efficiency study. Inorganics 11(5), 215 (2023)

    Google Scholar 

  • Chen, X., Yu, T.J.M.: Simulating crystal structure, acidity, proton distribution, and IR spectra of acid zeolite HSAPO-34: A high accuracy study. Molecules 28(24), 8087 (2023)

    CAS  PubMed  PubMed Central  Google Scholar 

  • Feng, X., et al.: Construction of CdS@ ZnO core–shell nanorod arrays by atomic layer deposition for efficient photoelectrochemical H2 evolution. Sep. Purif. Technol. 324, 124520 (2023)

    CAS  Google Scholar 

  • Huang, Z., et al.: Constructing one-dimensional mesoporous carbon nanofibers loaded with NaTi2 (PO4) 3 nanodots as novel anodes for sodium energy storage. J. Phys. Chem. Solids 161, 110479 (2022)

    CAS  Google Scholar 

  • Huang, Z., et al.: Improved electrical resistivity-temperature characteristics of oriented hBN composites for inhibiting temperature-dependence DC surface breakdown. Appl. Phys. Lett. 123(10) (2023)

  • Huma, M., et al.: Physical properties of lead-free double perovskites A2SnI6 (A= Cs, Rb) using ab-initio calculations for solar cell applications. Mater. Sci. Semicond. Process. 121, 105313 (2021)

    CAS  Google Scholar 

  • Hussain, M.I., et al.: Investigations of structural, electronic and optical properties of YInO3 (Y= Rb, Cs, Fr) perovskite oxides using mBJ approximation for optoelectronic applications: A first principles study. Mater. Sci. Semicond. Process. 113, 105064 (2020)

    CAS  Google Scholar 

  • Jia, L.-C., et al.: Self-standing boron nitride bulks enabled by liquid metals for thermal management. Mater. Horiz. 10(12), 5656–5665 (2023)

    CAS  PubMed  Google Scholar 

  • Katz, H.E., Poehler, T.O.: Innovative Thermoelectric Materials: Polymer, Nanostructure and Composite Thermoelectrics. World Scientific (2016)

  • Kuang, W., et al.: Application of the thermodynamic extremal principle to diffusion-controlled phase transformations in Fe-CX alloys: Modeling and applications. Acta Mater. 159, 16–30 (2018)

    ADS  CAS  Google Scholar 

  • Li, P., et al.: First-principles investigations on structural stability, elastic and electronic properties of Co7M6 (M= W, Mo, Nb) µ phases. Mol. Simul. 45(9), 752–758 (2019)

    CAS  Google Scholar 

  • Lu, Y., et al.: Mixed-mode operation of hybrid phase-change nanophotonic circuits. Nano Lett. 17(1), 150–155 (2017)

    ADS  CAS  PubMed  Google Scholar 

  • Lu, C., et al.: BaCo0. 4Fe0. 4Nb0. 1Sc0. 1O3-δ perovskite oxide with super hydration capacity for a high-activity proton ceramic electrolytic cell oxygen electrode. J. Chem. Eng. 472, 144878 (2023)

  • Madsen, G.K., Singh, D.J.: BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175(1), 67–71 (2006)

    ADS  CAS  Google Scholar 

  • Murtaza, G., et al.: Lead Free Double Perovsites Halides X2AgTlCl6 (X= Rb, Cs) for solar cells and renewable energy applications. J. Solid State Chem. 297, 121988 (2021)

    CAS  Google Scholar 

  • Niaz, S., et al.: Hydrogen storage: Materials, methods and perspectives. Renew. Sust. Energ. Rev. 50, 457–469 (2015)

    CAS  Google Scholar 

  • Noor, N., et al.: Physical properties of cubic BaGeO3 perovskite at various pressure using first-principle calculations for energy renewable devices. J. Mol. Graph. Model. 84, 152–159 (2018a)

    CAS  PubMed  Google Scholar 

  • Noor, N., et al.: Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO3 (X= Ca, Sr, Ba) compounds via first-principles approaches. Phys. Lett. A 382(42–43), 3095–3102 (2018b)

    ADS  CAS  Google Scholar 

  • Pluengphon, P., et al.: Dynamical stabilization and H-vacancy diffusion kinetics of lightweight complex hydrides: Ab initio study for hydrogen storage improvement. Int. J. Hydrog. Energy 46(43), 22591–22598 (2021)

    CAS  Google Scholar 

  • Pluengphon, P., et al.: Formation of lightweight ternary polyhydrides and their hydrogen storage mechanism. J. Phys. Chem. C 125(3), 1723–1730 (2021)

    CAS  Google Scholar 

  • Pluengphon, P., et al.: TM dopant-induced H-vacancy diffusion kinetics of sodium-lithium alanates: Ab initio study for hydrogen storage improvement. Int. J. Hydrog. Energy 47(43), 18763–18771 (2022)

    CAS  Google Scholar 

  • Pugh, S.J.T.L.: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond. Edinb. Dublin Philos. Mag. J. Sci. 45(367), 823–843 (1954)

  • Qi, X., et al.: Preliminary design of the suppressive containment system based on HPR1000. Nucl. Eng. Des. 415, 112743 (2023)

    CAS  Google Scholar 

  • Qiu, Y., et al.: Sensitivity improvement in the measurement of minor components by spatial confinement in fiber-optic laser-induced breakdown spectroscopy. Spectrochim. Acta B: at. Spectrosc. 209, 106800 (2023a)

    CAS  Google Scholar 

  • Qiu, Y., et al.: Plasma dynamics and chlorine emission characteristics on cement pastes using collinear dual-pulse laser-induced breakdown spectroscopy. Spectrochim. Acta B: at. Spectrosc. 209, 106799 (2023b)

    CAS  Google Scholar 

  • Rehmat, B., et al.: Elastic properties of perovskite-type hydrides LiBeH3 and NaBeH3 for hydrogen storage. Int. J. Hydrog. Energy 42(15), 10038–10046 (2017)

    CAS  Google Scholar 

  • Reshak, A.H., Jamal, M.: DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic). J. Alloys Compd. 543, 147–151 (2012)

    CAS  Google Scholar 

  • Reshak, A.H., et al.: First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material. J. Phys. Chem. B 115(12), 2836–2841 (2011)

    CAS  PubMed  Google Scholar 

  • Robidas, D., Arivuoli, D.: Reduction of Electron Overflow Problem by Improved InGaN/GaN Based Multiple Quantum Well LEDs Structure with p-AlInGaN/AlGaN EBL Layer. In: Physics of Semiconductor Devices, pp. 189–192. Springer (2014)

    Google Scholar 

  • Santhosh, M., Rajeswarapalanichamy, R.: Structural phase stability, electronic structure and mechanical properties of alkali metal hydrides AMH4 (A= Li, Na; M= B, AL). J. Phys. Chem. Solids 88, 68–77 (2016)

    ADS  CAS  Google Scholar 

  • Santhosh, M., et al.: First principles study of structural stability, electronic structure and mechanical properties of alkali beryllium hydrides ABeH3 (A= K, Rb, Cs). J. Phys. Chem. Solids 81, 34–39 (2015)

    ADS  CAS  Google Scholar 

  • Sheng, Z., Cheng, M., Wang, J.P.: Multi-wave effects on stability and performance in rotating detonation combustors. Phys. Fluids 35(7) (2023)

  • Subhan, F., et al.: Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases. J. Alloys Compd. 785, 232–239 (2019)

    CAS  Google Scholar 

  • Sukmas, W., et al.: First-principles calculations on superconductivity and H-diffusion kinetics in Mg–B–H phases under pressures. Int. J. Hydrog. Energy 48(10), 4006–4015 (2023)

    CAS  Google Scholar 

  • Sun, Z., et al.: Enabling low-temperature methanol activation via lattice oxygen induced Cu–O–Cr catalysis. ACS Catal. 13(20), 13704–13716 (2023)

    CAS  Google Scholar 

  • Surucu, G., et al.: DFT insights into noble gold-based compound Li5AuP2: Effect of pressure on physical properties. ACS Omega 8(17), 15673–15683 (2023)

    CAS  PubMed  PubMed Central  Google Scholar 

  • Takeuchi, T.: Conditions of electronic structure to obtain large dimensionless figure of merit for developing practical thermoelectric materials. Mater. Trans. 0908170873–0908170873 (2009)

  • Wang, M., et al.: Reversible calcium alloying enables a practical room-temperature rechargeable calcium-ion battery with a high discharge voltage. Nat. Chem. 10(6), 667–672 (2018)

    ADS  CAS  PubMed  Google Scholar 

  • Wang, Z., et al.: Improvement of electron transfer efficiency during denitrification process by Fe-Pd/multi-walled carbon nanotubes: Possessed redox characteristics and secreted endogenous electron mediator. Sci. Total. Environ. 781, 146686 (2021)

    ADS  CAS  Google Scholar 

  • Wang, K., et al.: Air plasma-sprayed high-entropy (Y0. 2Yb0. 2Lu0. 2Eu0. 2Er0. 2) 3Al5O12 coating with high thermal protection performance. J. Adv. Ceram. 11(10), 1571–1582 (2022)

  • Wang, Y., et al.: Thermal properties of high-entropy RE-disilicates controlled by high throughput composition design and optimization. Mater. Des. 236, 112485 (2023)

    CAS  Google Scholar 

  • Wimmer, E.: The growing importance of computations in materials science. Current capabilities and perspectives. Mater. Sci. 23(2), 16 (2005)

  • Yang, M., et al.: Binocular vision-based method used for determining the static and dynamic parameters of the long-stroke shakers in low-frequency vibration calibration. IEEE Trans. Ind. Electron. 70(8), 8537–8545 (2022)

    ADS  Google Scholar 

  • Yao, L., et al.: Remarkable synergistic effects of Mg2NiH4 and transition metal carbides (TiC, ZrC, WC) on enhancing the hydrogen storage properties of MgH2. Int. J. Hydrog. Energy 45(11), 6765–6779 (2020)

    CAS  Google Scholar 

  • Zaluska, A., et al.: Lithium–beryllium hydrides: The lightest reversible metal hydrides. J. Alloys Compd. 307(1–2), 157–166 (2000)

    CAS  Google Scholar 

  • Zhang, X., et al.: A novel aluminum–graphite dual-ion battery. Adv. Energy Mater. 6(11), 1502588 (2016)

    Google Scholar 

  • Zhao, C., Cheung, C.F., Xu, P.: High-efficiency sub-microscale uncertainty measurement method using pattern recognition. IAS Trans. 101, 503–514 (2020)

    Google Scholar 

  • Zhao, X.R., et al.: Chloride-promoted photoelectrochemical C—H silylation of heteroarenes. Chin. J. Chem. 41(22), 2963–2968 (2023)

    CAS  Google Scholar 

Download references

Acknowledgements

The authors would like to acknowledge the Researchers Supporting Project Number (RSP2024R71), King Saud University Riyadh Saudi Arabia.

Funding

The authors have not received any funds for this research work.

Author information

Authors and Affiliations

  1. Centre for Advanced Studies in Physics, GC University, Lahore, Pakistan

    Hafeez Ur Rehman, Nawaz Muhammad, G. Murtaza & Hafiz Hamid Raza

  2. Physics and Astronomy Department, College of Science, King Saud University Riyadh, Riyadh, Saudi Arabia

    Shahid M. Ramay

  3. Departamento de Física Aplicada, Universidade de Vigo, 36310, Vigo, Spain

    M. Irfan

  4. Institute of Physics, University of Silesia, ul. 75 Pulku Piechoty 1, 41-500, Chorzow, Poland

    M. Awais Rehman

Authors
  1. Hafeez Ur Rehman
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Nawaz Muhammad
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. G. Murtaza
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Hafiz Hamid Raza
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Shahid M. Ramay
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. M. Irfan
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. M. Awais Rehman
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

Conceptualization, Hafeez ur Rehman and Hafiz Hamid Raza; Methodology, Hafeez ur Rehman and Hafiz Hamid Raza; Software, G. Murtaza and Hafeez ur Rehman; Validation, G. Murtaza; Formal Analysis, Nawaz Muhammad; Investigation, Hafeez ur Rehman and Nawaz Muhammad; Resources, G. Murtaza and Nawaz Muhammad; Data Curation, Hafiz Hamid Raza; Writing-Original Draft Preparation, Hafeez ur Rehman; Writing-Review & Editing, Shahid M. Ramay, M. Irfan and M Awais Rehman; Visualization, Nawaz Muhammad and G. Murtaza; Supervision, G. Murtaza and Nawaz Muhammad; Project Administration, G. Murtaza; Funding Acquisition, No.

Corresponding authors

Correspondence to G. Murtaza or Hafiz Hamid Raza.

Ethics declarations

Competing interests

The authors declare no competing interests.

Conflict of interest and authorship confirmation form

  • All authors have participated in (a) conception and design, or analysis and interpretation of the data; (b) drafting the article or revising it critically for important intellectual content; and (c) approval of the final version.

  • This manuscript has not been submitted to, nor is it under review at, another journal or other publishing venue.

  • The authors have no affiliation with any organisation with a direct or indirect financial interest in the subject matter discussed in the manuscript.

Declaration of interests

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Rehman, H.U., Muhammad, N., Murtaza, G. et al. The investigation of structural, electronic, thermal, and elastic properties of X2ZnH4 (X = K, Rb and Cs) for hydrogen storage applications: DFT study. Opt Quant Electron 56, 636 (2024). https://doi.org/10.1007/s11082-024-06308-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11082-024-06308-8

Keywords

Search

Navigation