掺杂镍和钯的杂质 GeC 纳米管储氢的密度泛函理论研究

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-05-21 DOI:10.1002/qua.27421
H. O. Taha, A. M. El Mahdy, M. A. Ramadan
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引用次数: 0

摘要

利用基于原子量有限差分模拟(ab-initio DFT)的方法,研究了带有杂原子(B、N、Ga 和 As)的过渡金属(TM = Ni、Pd)装饰掺杂碳化锗纳米管(GeCNTs)的储氢能力。研究发现,结合在 GeCB、GeCN、GeCGa 和 GeCAs 上的每个镍原子最多可吸附 3H2、2H2、4H2 和 5H2 分子,平均结合能分别为 -.36, -.40, -.32 和 -.37 eV/H2。当掺杂的 GeCNT 被镍原子完全装饰时,它们的重力储氢能力分别约为 4.05、2.73、5.38 和 6.57 wt%。系统的解吸温度分别为 460、511、404 和 473 K。当掺杂的 GeCNT 被钯原子完全装饰时,它们的重力储氢能力分别约为 2.07、3.07、4.05 和 3.07 wt%。这些发现表明,掺杂钯原子的 GeC 无法满足美国能源部的储氢要求。我们利用分子动力学(MD)计算来检验所考虑的结构的稳定性。结果表明,掺有镍的 GeCAs 是一种合适的储氢材料,这将激励科学家们制造基于 GeCAs 的燃料电池装置。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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A density functional theory study of hydrogen storage on Ni and Pd doped hetero GeC nanotubes

Using ab-initio DFT based simulations, the hydrogen storage capacity of transition metal (TM = Ni, Pd) decorated doped germanium carbide nanotubes (GeCNTs) with heteroatoms (B, N, Ga, and As) has been examined. The study reveals that each Ni atom bonded on GeCB, GeCN, GeCGa, and GeCAs can attach at the most of 3H2, 2H2, 4H2, and 5H2 molecules with an average binding energy of −.36, −.40, −.32, and −.37 eV/H2, respectively. When doped GeCNTs are fully decorated with Ni atoms, their gravimetric hydrogen storage capacities are around 4.05, 2.73, 5.38, and 6.57 wt%, respectively. The desorption temperature of the systems is 460, 511, 404, and 473 K, respectively. When doped GeCNTs are fully decorated with Pd atoms, their gravimetric hydrogen storage capacities are around 2.07, 3.07, 4.05, and 3.07 wt%, respectively. These findings demonstrate that doped-GeC adorned with Pd does not satisfy US DOE hydrogen storage requirements. The molecular dynamic (MD) calculations are utilized to examine the stability of the considered structures. The results demonstrate that Ni-adorned GeCAs are a suitable material for hydrogen storage, which will motivate scientists to fabricate GeCAs-based fuel cell devices.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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