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Rb and Cs doping effects in sodium borohydride: Density functional theory for hydrogen (H2) storage purpose
International Journal of Hydrogen Energy ( IF 8.1 ) Pub Date : 2020-11-27 , DOI: 10.1016/j.ijhydene.2020.10.138
Madiha Makhdoom , Sikander Azam , Tahani A. Alrebdi , Saleem Ayaz Khan , Azhar Iqbal , Mohammed Benali Kanoun , Souraya Goumri-Said

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 (H2) 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 quasi-harmonic 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 H2 storage devices.



中文翻译:

硼氢化钠中的Rb和Cs掺杂效应:氢(H 2)储存目的的密度泛函理论

基于固定和移动应用的燃料电池技术需要配备巨大重量和体积氢密度的新型储氢材料。检查氢化物的基本特性是该过程的重要组成部分,主要是为了了解结构变化对储氢的影响。在这里,我们应用从头开始的密度泛函理论,使用全势线性增强平面方法来研究explore和铯掺杂对硼氢化钠NaBH 4的影响。电子结构计算暴露了NaBH 4的半导体性质,并推导了掺杂结构NaRbBH 4和NaCsBH 4。氢(H 2)的存储容量被发现10.66重量%,3.27重量%和2.36重量%-28.514千焦/摩尔,-29.709千焦,-28.51千焦/摩尔的合理自由能内,用于将NaBH 4,NaRbBH 4和NaCsBH 4从准分别谐波近似。此外,我们基于声子计算从振动分析中提取了热容量和德拜温度。发现的特征表明所提出的硼氢化钠可用于实际的H 2储存装置。

更新日期:2020-11-27
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