Large entropy derived from low-frequency vibrations and its implications for hydrogen storage
Large entropy derived from low-frequency vibrations and its implications for hydrogen storage
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低频振动产生的大熵及其对储氢的影响
DOI：
10.1063/1.5017900
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发表时间：
2018-02
期刊：
影响因子：
--
通讯作者：
Hongshan Chen
中科院分区：
文献类型：
--
作者：
Xiaoxia Wang;Hongshan Chen
吸附和解吸是由能量和熵竞争驱动的，但氢存储中熵效应经常被忽略，并且文献中对于环境存储的最佳吸附强度存在争议。本文研究了H2分子在M-B12C6N6（M = Li、Na、Mg、Ca和Sc）上的吸附状态，并分析了零点能（ZPE）、熵变和吸附能之间的相关性及其对输送能力的影响。由于氢质量轻，ZPE对吸附能有较大的修正。计算表明，沿着以碱金属为中心的球面的势能非常平坦，这导致吸附的H2分子的熵很大（∼70 J/mol·K）。熵变可以有效补偿焓变，并且可以以相对较弱的吸附ΔH = −12 kJ/mol实现常温储存。该结果对于储氢设备的设计具有鼓舞人心和指导意义...
Adsorption and desorption are driven by the energy and entropy competition, but the entropy effect is often ignored in hydrogen storage and the optimal adsorption strength for the ambient storage is controversial in the literature. This letter investigated the adsorption states of the H2 molecule on M-B12C6N6 (M = Li, Na, Mg, Ca, and Sc) and analyzed the correlation among the zero point energy (ZPE), the entropy change, and the adsorption energy and their effects on the delivery capacities. The ZPE has large correction to the adsorption energy due to the light mass of hydrogen. The computations show that the potential energies along the spherical surface centered at the alkali metals are very flat and it leads to large entropy (∼70 J/mol·K) of the adsorbed H2 molecules. The entropy change can compensate the enthalpy change effectively, and the ambient storage can be realized with relatively weak adsorption of ΔH = −12 kJ/mol. The results are encouraging and instructive for the design of hydrogen storage m...
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DOI：
10.1021/la046757b
发表时间：
2005-06
期刊：
Langmuir : the ACS journal of surfaces and colloids
影响因子：
--
作者：
I. Efremenko;M. Sheintuch
通讯作者：
I. Efremenko;M. Sheintuch
影响因子：
29.4
作者：
Hoang, Tuan K. A.;Antonelli, David M.
通讯作者：
Antonelli, David M.
影响因子：
5.7
作者：
V. Dryza;E. Bieske
通讯作者：
V. Dryza;E. Bieske
影响因子：
4.4
作者：
DITCHFIELD, R;HEHRE, WJ;POPLE, JA
通讯作者：
POPLE, JA
影响因子：
8.6
作者：
Yufeng Zhao;Yong‐Hyun Kim;A. Dillon;M. Heben;Shengbai Zhang
通讯作者：
Yufeng Zhao;Yong‐Hyun Kim;A. Dillon;M. Heben;Shengbai Zhang