Skip to main content Accessibility help

We use cookies to distinguish you from other users and to provide you with a better experience on our websites. Close this message to accept cookies or find out how to manage your cookie settings.

Close cookie message
×
Hostname: page-component-cd9895bd7-jkksz Total loading time: 0 Render date: 2024-12-27T15:06:12.473Z Has data issue: false hasContentIssue false

12 - Case Studies on Energy Materials Design

Published online by Cambridge University Press:  29 June 2023

Yong Du ,
Rainer Schmid-Fetzer ,
Jincheng Wang ,
Shuhong Liu ,
Jianchuan Wang  and
Zhanpeng Jin
Yong Du
Affiliation:
Central South University, China
Rainer Schmid-Fetzer
Affiliation:
Clausthal University of Technology, Germany
Jincheng Wang
Affiliation:
Northwestern Polytechnical University, China
Shuhong Liu
Affiliation:
Central South University, China
Jianchuan Wang
Affiliation:
Central South University, China
Zhanpeng Jin
Affiliation:
Central South University, China
Get access

Summary

Chapter 12 shows strategies to design hydrogen storage materials (example LiBH4) and Li-ion batteries (example LixMn2O4 spinel cathode) through computations. The first case shows that the dehydrogenation of LiBH4 and the role of catalysts could be understood by first-principles (FP) calculations, thermodynamic modeling, and ab initio molecular dynamics simulations. CALPHAD calculations reveal phase relations and decomposition reactions for the targeted systems. Further understanding of LiBH4 decomposition is generated by FP calculations associated with formation and migration of lattice point defects. The second case aims at understanding the performance of Li-ion batteries from a comprehensive composition-structure-property relationship. The key factors (energy density, cyclability and safety) determining the performance of the battery can be evaluated by cell voltage, capacity, electrochemical stability, extent of Jahn-Teller distortion, thermodynamic stability, and extent of oxygen gas release. All these properties are obtained by combining FP calculations with CALPHAD calculations.

Keywords

Hydrogen storage materialsLiBH4dehydrogenationLi–ion batteriesLi–Mn–O spinel cathodeCALPHAD calculationsfirst-principles calculationsab initio molecular dynamics
Type
Chapter
Information
Computational Design of Engineering Materials
Fundamentals and Case Studies
 , pp. 402 - 432
Publisher: Cambridge University Press
Print publication year: 2023

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Ceder, G., Hautier, G., Jain, A., and Ong, S. P. (2011) Recharging lithium battery research with first-principles methods. MRS Bulletin, 36(3), 185–191.CrossRefGoogle Scholar
Drüe, M., Seyring, M., Kozlov, A., Song, X., Schmid-Fetzer, R., and Rettenmayr, M. (2013) Thermodynamic stability of Li2C2 and LiC6. Journal of Alloys and Compounds, 575, 403–407.CrossRefGoogle Scholar
El Kharbachi, A., Pinatel, E., Nuta, I., and Baricco, M. (2012) A thermodynamic assessment of LiBH4. CALPHAD, 39, 80–90.CrossRefGoogle Scholar
Farrell, D. E., and Wolverton, C. (2012) Structure and diffusion in liquid complex hydrides via ab initio molecular dynamics. Physical Review B, 86(17), 174203.CrossRefGoogle Scholar
Frankcombe, T. J., and Kroes, G. J. (2006) Quasiharmonic approximation applied to LiBH4 and its decomposition products. Physical Review B, 73(17), 174302.CrossRefGoogle Scholar
Friedrichs, O., Remhof, A., Hwang, S. J., and Züttel, A. (2010) Role of Li2B12H12 for the formation and decomposition of LiBH4. Chemistry of Materials, 22(10), 3265–3268.CrossRefGoogle Scholar
He, Q., Yu, B., Li, Z., and Zhao, Y. (2019) Density functional theory for battery materials. Energy & Environmental Materials, 2(4), 264–279.CrossRefGoogle Scholar
Hoang, K., and Van de Walle, C. G. (2009) Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: a first-principles study. Physical Review B, 80(21), 214109.CrossRefGoogle Scholar
Hoang, K., and Van de Walle, C. G. (2012) Mechanism for the decomposition of lithium borohydride. International Journal of Hydrogen Energy, 37(7), 5825–5832.CrossRefGoogle Scholar
Huggins, R. A. (2009) Introductory material, in Huggins, R. A. (ed), Advanced Batteries: Materials Science Aspects. Boston: Springer US, 1–23.Google Scholar
Kozlov, A., Seyring, M., Drüe, M., Rettenmayr, M., and Schmid-Fetzer, R. (2013) The Li–C phase equilibria. International Journal of Materials Research, 104(11), 1066–1078.CrossRefGoogle Scholar
Lee, S. H., Manga, V. R., and Liu, Z. K. (2010) Effect of Mg, Ca, and Zn on stability of LiBH4 through computational thermodynamics. International Journal of Hydrogen Energy, 35(13), 6812–6821.CrossRefGoogle Scholar
Li, H. W., Orimo, S., Nakamori, Y., et al. (2007) Materials designing of metal borohydrides: viewpoints from thermodynamical stabilities. Journal of Alloys Compounds, 446–447, 315–318.CrossRefGoogle Scholar
Li, N., Li, D., Zhang, W., et al. (2019) Development and application of phase diagrams for Li–ion batteries using CALPHAD approach. Progress in Natural Science, 29(3), 265–276.CrossRefGoogle Scholar
Liang, S. M., Taubert, F., Kozlov, A., Seidel, J., Mertens, F., and Schmid-Fetzer, R. (2017) Thermodynamics of Li–Si and Li–Si–H phase diagrams applied to hydrogen absorption and Li–ion batteries. Intermetallics, 81, 32–46.CrossRefGoogle Scholar
Mantina, M., Wang, Y., Chen, L. Q., Liu, Z. K., and Wolverton, C. (2009) First principles impurity diffusion coefficients. Acta Materialia, 57(14), 4102–4108.CrossRefGoogle Scholar
Mauron, P., Buchter, F., Friedrichs, O., et al. (2008) Stability and reversibility of LiBH4. Journal of Physical Chemistry B, 112(3), 906–910.CrossRefGoogle ScholarPubMed
Meng, Y. S., and Arroyo-de Dompablo, M. E. (2009) First principles computational materials design for energy storage materials in lithium ion batteries. Energy & Environmental Science, 2(6), 589–609.CrossRefGoogle Scholar
Orimo, S.-I., Nakamori, Y., Ohba, N., et al. (2006) Experimental studies on intermediate compound of LiBH4. Applied Physics Letters, 89(2), 021920.CrossRefGoogle Scholar
Schmid-Fetzer, R. (2014) Phase diagrams: the beginning of wisdom. Journal of Phase Equilibria and Diffusion, 35(6), 735–760.CrossRefGoogle Scholar
Tekin, A., Caputo, R., and Züttel, A. (2010) First-principles determination of the ground-state structure of LiBH4. Physical Review Letters, 104(21), 215501.CrossRefGoogle ScholarPubMed
Vajo, J. J., Skeith, S. L., and Mertens, F. (2005) Reversible storage of hydrogen in destabilized LiBH4. Journal of Physical Chemistry B, 109(9), 3719–3722.CrossRefGoogle ScholarPubMed
Wang, J., Du, Y., and Sun, L. (2018) Understanding of hydrogen desorption mechanism from defect point of view. National Science Review, 5(3), 318–320.CrossRefGoogle Scholar
Wang, J., Du, Y., Xu, H., et al. (2011) Native defects in LiNH2: a first-principles study. Physical Review B, 84(2), 024107.CrossRefGoogle Scholar
Wang, J., Freysoldt, C., Du, Y., and Sun, L. (2017) First-principles study of intrinsic defects in ammonia borane. Journal of Physical Chemistry C, 121(41), 22680–22689.CrossRefGoogle Scholar
Wilson-Short, G. B., Janotti, A., Hoang, K., Peles, A., and Van de Walle, C. G. (2009) First-principles study of the formation and migration of native defects in NaAlH4. Physical Review B, 80(22), 224102.CrossRefGoogle Scholar
Xia, Y., and Yoshio, M. (1997) Optimization of spinel Li1 + xMn2 − yO 4 as a 4 V Li-cell cathode in terms of a Li–Mn–O phase diagram. Journal of the Electrochemical Society, 144(12), 4186–4194.CrossRefGoogle Scholar
Yang, J., Sudik, A., and Wolverton, C. (2007) Destabilizing LiBH4 with a metal (M = Mg, Al, Ti, V, Cr, or Sc) or metal hydride (MH2 = MgH2, TiH2, or CaH2). Journal of Physical Chemistry C, 111(51), 19134–19140.CrossRefGoogle Scholar
Zhang, W., Cupid, D. M., Gotcu, P., et al. (2018) High-throughput description of infinite composition–structure–property–performance relationships of lithium–manganese oxide spinel cathodes. Chemistry of Materials, 30(7), 2287–2298.CrossRefGoogle Scholar
Züttel, A., Wenger, P., Rentsch, S., Sudan, P., Mauron, P., and Emmenegger, C. (2003) LiBH4 a new hydrogen storage material. Journal of Power Sources, 118(1), 1–7.CrossRefGoogle Scholar

Save book to Kindle

To save this book to your Kindle, first ensure no-reply@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about saving to your Kindle.

Note you can select to save to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be saved to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

Find out more about the Kindle Personal Document Service.

Available formats
×

Save book to Dropbox

To save content items to your account, please confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your account. Find out more about saving content to Dropbox.

Available formats
×

Save book to Google Drive

To save content items to your account, please confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your account. Find out more about saving content to Google Drive.

Available formats
×