A DFT study on enhanced adsorption of H2 on Be-decorated porous graphene nanosheet and the effects of applied electrical fields
A DFT study on enhanced adsorption of H2 on Be-decorated porous graphene nanosheet and the effects of applied electrical fields
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Be修饰多孔石墨烯纳米片增强H2吸附的DFT研究及外加电场的影响
DOI：
10.1016/j.ijhydene.2020.11.090
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发表时间：
2020-12
影响因子：
7.2
通讯作者：
Gu Haoshuang
中科院分区：
文献类型：
--
作者：
Liu Yuhang;Zhou Yumeng;Yang Shulin;Xu Huoxi;Lan Zhigao;Xiong Juan;Wang Zhao;Gu Haoshuang
利用第一性原理DFT计算研究了氢分子在纯多孔石墨烯纳米片（P-G）或修饰Be原子的石墨烯纳米片（Be- g）上的吸附。Be原子以- 1.287 eV的结合能吸附在P-G上，成功地建立了合理的Be- g。P-G是一个与H2弱相互作用的底物，而Be-G对吸附的H2具有较高的亲和力，吸附能和转移电子分别为- 0.741 eV和0.11 e。分子动力学模拟结果表明，室温下be - g也能吸附h2，吸附能为- 0.707 eV。外加电场进一步增强了吸附的h2与Be-G之间的相互作用。结果表明，- 0.4 V/Å的外加电场对be - g吸附h2最有效，修饰后的吸附能和转移电子分别为- 0.708 eV和0.17 e。我们的研究表明，be - g是一种很有希望与h2强相互作用的衬底，可以应用于高性能的氢气传感器，特别是在外电场下。
The adsorption of the hydrogen molecule on the pure porous graphene nanosheet (P-G) or the one decorated with Be atom (Be-G) was investigated by the first-principle DFT calculations. The Be atom was adsorbed on the P-G with a binding energy of −1.287 eV to successfully establish the reasonable Be-G. The P-G was a poor substrate to interact weakly with the H2, whereas the Be-G showed a high affinity to the adsorbed H2with an enhanced adsorption energy and transferred electrons of −0.741 eV and 0.11 e, respectively. A molecular dynamics simulation showed that the H2could also be adsorbed on the Be-G at room temperature with a reasonable adsorption energy of −0.707 eV. The interaction between the adsorbed H2and the Be-G was further enhanced with the external electrical fields. The applied electrical field of −0.4 V/Å was found to be the most effective to enhance the adsorption of H2on the Be-G with the modified adsorption energy and the improved transferred electrons being −0.708 eV and 0.17 e, respectively. Our study shows that the Be-G is a promising substrate to interact strongly with the H2and could be applied as a high-performance hydrogen gas sensor, especially under the external electrical field.
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