期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 46, 期 2, 页码 2405-2412出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2020.10.138
关键词
Sodium borohydride; Electronic structure; Optical properties; H-2 storage capacity; Thermodynamic; Debye temperature
资金
- Deanship of Scientific Research at Princess Nourah bint Abdulrahman University through the Fast-track Research Funding Program
The study used first-principles calculations to explore the effects of rubidium and cesium doping on sodium borohydride for hydrogen storage, demonstrating the potential applications of these new materials.
Fuel cell technology based on stationary and mobile applications is needing new hydrogen storage materials equipped with huge gravimetric and volumetric hydrogen densities. Examining the fundamental properties of hydrides is an important part of such process, mainly to understand the structure change's impact on the hydrogen storage. Herein, we applied ab-initio density functional theory using full potential linear augmented plane method to explore the effect of rubidium and cesium doping in sodium borohydride, NaBH4. The electronic structure calculations exposed the semiconducting nature of NaBH4 and derived doped structures NaRbBH4 and NaCsBH4. The hydrogen (H-2) storage capacity is found 10.66 wt %, 3.27 wt % and 2.36 wt % within a reasonable free energy of -28.514 kJ/mol, -29.709 kJ, -28.51 kJ/mol for NaBH4, NaRbBH4 and NaCsBH4 respectively from quasiharmonic approximation. Also, we extracted the heat capacity and Debye temperature from vibrational analysis based on phonon calculation. The discovered features show the potential use of presented sodium borohydrides for practical H-2 storage devices. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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