Theoretical study on the hydrogen storage properties of (MgO)<sub>4</sub> under external electric field

姓名
邮箱
手机号码
标题
留言内容
验证码

Abstract

MgO is a typical ionic compound with strong polarity. Hydrogen absorbed by MgO materials subjected to an external electric field is a potential method to store hydrogen. However, the method requires an extremely high intensity of electric field, which is difficult to achieve. Therefore, reducing field intensity has become a key problem in the field of hydrogen storage. In this paper, the hydrogen storage properties of an (MgO) ₄cluster under an external electric field are investigated. The results show that under the external electric field, (MgO) ₄keeps the frame of cube structure but with little distortion, which implies that (MgO) ₄cluster can sustain the strong electric field. The (MgO) ₄is also polarized by the external electric field and its dipole momentum increases to 1.67 and 3.33 Debye when the field intensity is 0.005 and 0.010 a.u., respectively. H ₂can be adsorbed on a single Mg/O atom: H ₂is adsorbed at lateral position of Mg atom, while at the top of O atom. The adsorption strength is substantially enhanced under an external electric field. Under only 0.010 a. u. of electric field, the adsorption energy of H ₂on the Mg or O atoms increases from –0.118 eV to –0.225 eV or from –0.060 eV to –0.150 eV, respectively. The electric field required is significantly lower than that of a large (MgO) ₉cluster. This result suggests that reducing the size of material is a possible method toreduce the electric field for hydrogen storage in polarizable materials. The weak interaction between H ₂and (MgO) ₄is analyzed by the quantum theory of atoms in molecules. The results indicate that under an electric field, (MgO) ₄and H ₂are effectively polarized, and the electrostatic interaction between them is subsequently enhanced. Meanwhile, the small cluster is easily polarized because most of the atoms are in the surface and have low coordination. Therefore, the electric field required can be substantially reduced. Moreover, (MgO) ₄adsorbs 16 H ₂molecules at most. The corresponding mass density of hydrogen storage reaches 16.7 wt%, indicating that (MgO) ₄can be used as a hydrogen storage material under an electric field.

Keywords:

Authors and contacts

Corresponding author:Xu Hong-Ping,xhpwlx8@126.com

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 11164024, 11164034).

FullText HTML: translate this paragraph

References

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]

Cited By

DownLoad: Full-Size Img PowerPoint

F/a.u.	Q_MgI/Q_MgII	Q_OI/Q_OII	R_I	R_II
0	1.493/1.493	–1.493/–1.493	1.96	1.96
0.005	1.476/1.527	–1.484/–1.503	1.94	1.97
0.010	1.460/1.554	–1.474/–1.512	1.93	1.99

DownLoad: CSV

Site	F/a. u.	E_a/eV	R_H—H/Å	R_H—Mg/O/Å	Q_H	Q_H2
H₂on Mg	0	–0.118	0.751	2.217	0.023/0.023	0.046
	0.005	–0.172	0.752	2.179	0.030/0.030	0.060
	0.010	–0.225	0.753	2.093	0.044/0.044	0.088
H₂on O	0	–0.060	0.750	2.365	0.044/–0.068	–0.024
	0.005	–0.101	0.755	2.248	0.069/–0.110	–0.041
	0.010	–0.150	0.763	2.136	0.094/–0.157	–0.063

DownLoad: CSV

F/a. u.	H₂on Mg					H₂on O
F/a. u.	BCP	ρ	${\nabla ^2}\rho $	H(r)	ELF	BCP	ρ	${\nabla ^2}\rho $	H(r)	ELF
0.000	Mg—H	0.013	0.059	0.002	0.029	O—H	0.011	0.038	0.002	0.045
	H—H	0.266	–1.167	–0.292	1.000	H—H	0.265	–1.167	–0.292	1.000
	Mg—O	0.056	0.403	0.005	0.057	Mg—O	0.056	0.403	0.005	0.057
0.005	Mg—H	0.014	0.063	0.002	0.031	O—H	0.015	0.049	0.002	0.060
	H—H	0.260	–1.165	–0.292	1.000	H—H	0.261	–1.142	–0.287	1.000
	Mg—O	0.054—0.059	0.382—0.426	0.004—0.005	0.056—0.059	Mg—O	0.055—0.059	0.390—0.427	0.004—0.005	0.057—0.059
0.010	Mg—H	0.016	0.069	0.002	0.034	O—H	0.019	0.063	0.002	0.080
	H—H	0.255	–1.162	–0.291	0.999	H—H	0.255	–1.102	–0.278	0.999
	Mg—O	0.051—0.061	0.341—0.533	0.004—0.005	0.055—0.060	Mg—O	0.025—0.061	0.358—0.444	0.004—0.005	0.054—0.060

DownLoad: CSV

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]

[1]	Meng Xian-Wen.Structural influence of electric field direction on water bridges in one-dimensional disjoint nanochannels. Acta Physica Sinica, 2024, 73(9): 093102.doi:10.7498/aps.73.20240027
[2]	Liu Chen-Xi, Pang Guo-Wang, Pan Duo-Qiao, Shi Lei-Qian, Zhang Li-Li, Lei Bo-Cheng, Zhao Xu-Cai, Huang Yi-Neng.First-principles study of influence of electric field on electronic structure and optical properties of GaN/g-C₃N₄heterojunction. Acta Physica Sinica, 2022, 71(9): 097301.doi:10.7498/aps.71.20212261
[3]	Wu Jian-Dong, Cheng Zhi, Ye Xiang-Yu, Li Zhao-Kai, Wang Peng-Fei, Tian Chang-Lin, Cheng Hong-Wei.Coherent electrical control of a single electron spin in diamond nitrogen-vacancy centers. Acta Physica Sinica, 2022, 0(0): .doi:10.7498/aps.71.20220410
[4]	Wu Jian-Dong, Cheng Zhi, Ye Xiang-Yu, Li Zhao-Kai, Wang Peng-Fei, Tian Chang-Lin, Chen Hong-Wei.Coherent electrical control of single electron spin in diamond nitrogen-vacancy center. Acta Physica Sinica, 2022, 71(11): 117601.doi:10.7498/aps.70.20220410
[5]	Ma Li-Juan, Han Ting, Gao Sheng-Qi, Jia Jian-Feng, Wu Hai-Shun.Effect of monovacancy on stability and hydrogen storage property of Sc/Ti/V-decorated graphene. Acta Physica Sinica, 2021, 70(21): 218802.doi:10.7498/aps.70.20210727
[6]	Yuan Li-Hua, Gong Ji-Jun, Wang Dao-Bin, Zhang Cai-Rong, Zhang Mei-Ling, Su Jun-Yan, Kang Long.Hydrogen storage capacity of alkali metal atoms decorated porous graphene. Acta Physica Sinica, 2020, 69(6): 068802.doi:10.7498/aps.69.20190694
[7]	Zhou Xiao-Feng, Fang Hao-Yu, Tang Chun-Mei.Hydrogen storage capacity of expanded sandwich structure graphene-2Li-graphene. Acta Physica Sinica, 2019, 68(5): 053601.doi:10.7498/aps.68.20181497
[8]	Qi Peng-Tang, Chen Hong-Shan.Hydrogen storage properties of Li-decorated C24 clusters. Acta Physica Sinica, 2015, 64(23): 238102.doi:10.7498/aps.64.238102
[9]	Yin Yue-Hong, Chen Hong-Shan, Song Yan.The electric field effect on the hydrogen storage of (MgO)12 by ab intio calculations. Acta Physica Sinica, 2015, 64(19): 193601.doi:10.7498/aps.64.193601
[10]	Ling Zhi-Gang, Tang Yan-Lin, Li Tao, Li Yu-Peng, Wei Xiao-Nan.Molecular structure and properties of zirconiumdioxide under the external electric field. Acta Physica Sinica, 2014, 63(2): 023102.doi:10.7498/aps.63.023102
[11]	Ling Zhi-Gang, Tang Yan-Lin, Li Tao, Li Yu-Peng, Wei Xiao-Nan.Molecular structure and electronic spectrum of 2, 2, 5, 5-tetrachlorobiphenyl under the extenal electric field. Acta Physica Sinica, 2013, 62(22): 223102.doi:10.7498/aps.62.223102
[12]	Zhao Yin-Chang, Dai Zhen-Hong, Sui Peng-Fei, Zhang Xiao-Ling.Study of the high hydrogen storage capacity on 2D Li+BC3 complex. Acta Physica Sinica, 2013, 62(13): 137301.doi:10.7498/aps.62.137301
[13]	Zuo Ying-Hong, Wang Jian-Guo, Zhu Jin-Hui, Niu Sheng-Li, Fan Ru-Yu.Investigation of the cathode electric field at the initial stage of explosive electron emission. Acta Physica Sinica, 2012, 61(17): 177901.doi:10.7498/aps.61.177901
[14]	Yan Ke-Feng, Li Xiao-Sen, Sun Li-Hua, Chen Zhao-Yang, Xia Zhi-Ming.Molecular dynamics simulation of promotion mechanism of store hydrogen of clathrate hydrate. Acta Physica Sinica, 2011, 60(12): 128801.doi:10.7498/aps.60.128801
[15]	Ye Jia-Yu, Liu Ya-Li, Wang Jing-Lin, He Yao.Influence of Zr catalyst on reversible hydrogen storage characteristics of NaAlH4 and Na3AlH6. Acta Physica Sinica, 2010, 59(6): 4178-4185.doi:10.7498/aps.59.4178
[16]	Liu Xiu-Ying, Wang Chao-Yang, Tang Yong-Jian, Sun Wei-Guo, Wu Wei-Dong, Zhang Hou-Qiong, Liu Miao, Yuan Lei, Xu Jia-Jing.Comparative theoretical study of hydrogen storage in single-walled boron-nitride and carbon nanotubes. Acta Physica Sinica, 2009, 58(2): 1126-1131.doi:10.7498/aps.58.1126
[17]	Qin Xiao-Gang, He De-Yan, Wang Ji.Geant 4-based calculation of electric field in deep dielectric charging. Acta Physica Sinica, 2009, 58(1): 684-689.doi:10.7498/aps.58.684
[18]	Ruan Wen, Luo Wen-Lang, Zhang Li, Zhu Zheng-He.Molecular structure and electronic spectrum of styrene under the external electric field. Acta Physica Sinica, 2008, 57(10): 6207-6212.doi:10.7498/aps.57.6207
[19]	Tang Yuan-Hong, Lin Liang-Wu, Guo Chi.Hydrogen storage mechanism of multiwalled carbon nanotube bundles studied by X-ray absorption spectra. Acta Physica Sinica, 2006, 55(8): 4197-4201.doi:10.7498/aps.55.4197
[20]	Zheng Hong, Wang Shao-Qing, Cheng Hui-Ming.Effect of micropore on hydrogen adsorption of single walled carbon nanotubes. Acta Physica Sinica, 2005, 54(10): 4852-4856.doi:10.7498/aps.54.4852

Catalog

Vol. 68, Issue 16 - 2019-08-20

Metrics

Abstract views:7503
PDF Downloads:60
Cited By:0

Search

Article