Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet

Rahimi Rezvan; Solimannejad Mohammad

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Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet

机译：HEYSIC DFT洞察B4CN3纳米液的储氢

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The expected usage of pristine B4CN3 nanosheets for practical hydrogen storage purpose is analyzed using periodic DFT computations. The results of this study indicated that the desired nanosheet of B4CN3 will form a promising material that can take up to 6H(2) molecules with a massive hydrogen storage capacity of 11.0 wt% and adsorption energies between 0.227 and 0.616 eV. Hydrogen desorption from the B4CN3(6H(2)) framework happens at T-D = 291 K and the pressure of one atmosphere, which is under environmental conditions. This is a momentous result, which indicates the potential application of the B4CN3 adsorptive material for practical hydrogen storage purposes.

机译：使用周期性DFT计算分析了原始B4CN3纳米片在实际储氢中的预期用途。本研究的结果表明，所需的B4CN3纳米片将形成一种有前途的材料，可吸收多达6H（2）分子，具有11.0 wt%的大量储氢容量和0.227至0.616 eV的吸附能。B4CN3（6H（2））骨架的氢脱附发生在T-D=291K和一个大气压下，这是在环境条件下。这是一个重要的结果，表明了B4CN3吸附材料在实际储氢中的潜在应用。

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《New Journal of Chemistry》 |2021年第5期|共7页
作者
Rahimi Rezvan; Solimannejad Mohammad;
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Arak Univ Fac Sci Dept Chem Arak 3815688349 Iran;

Arak Univ Fac Sci Dept Chem Arak 3815688349 Iran;

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正文语种 eng
中图分类化学;
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Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet

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