The effect of oxygen containing functional groups on the H-2 adsorption of graphene based nanomaterials: experiment and theory | |
Luo, Dan1; Zhang XQ(张旭强)2; Zhang XQ(张旭强) | |
刊名 | International Journal of Hydrogen Energy |
2018 | |
卷号 | 43期号:11页码:5668-5679 |
关键词 | Graphene Oxide Oxygen-containing Functional Groups Structural Characterization Hydrogen Storage Density Functional Theory |
ISSN号 | 0360-3199 |
DOI | 10.1016/j.ijhydene.2018.01.164 |
英文摘要 | The oxygen–containing functional groups of graphene oxide (GO) play an important role in hydrogen storage. In addition to the contribution of the specific surface area and micro–porous porosity, the interactions of the functional groups with H2 molecules are also an important factor in the aspect of GO hydrogen storage. This paper explores the oxygen–containing functional groups affecting the hydrogen physisorption capacity of the GO and reduced graphene oxide (RGO) by experimental H2 adsorption measurement and theoretical calculation. Experimental results related to synthesis of GO and RGO via the modified Hummer's method and characterized using SEM, TEM, SAED, XRD, FTIR, TGA and Raman spectroscopy, are presented. Compared with RGO, the surface and edge of GO contain a large amount of oxygen–containing functional groups and its specific surface area is slightly increased through BET measurement. GO is found to exhibit better H2 uptake capacity (0.74 wt%) as compared to RGO (0.47 wt%) at 77 K and pressure up to 10 bars. The density functional theory is applied to optimize the adsorption configurations of H2 on the surface of samples. Calculation results show that the adsorption on the GO can be promoted by surface functional groups epoxy, hydroxyl, carboxyl and carbonyl; the enhancement of hydroxyl is greater than other species on the surface and the maximal adsorption energy reaches to −0.112 eV which is about twice that of graphene. As indicated above, these functional groups could be formed easily on the graphene surface, which not only enhance specific surface area and interlayer spacing, but also significantly change the location of carbons, redistributing the electron structure of graphene and enhancing the adsorption energy. |
学科主题 | 物理化学与绿色催化 |
语种 | 英语 |
WOS记录号 | WOS:000429399500021 |
资助机构 | the National Natural Science Foundation of China (NSFC) (grant nos. 21173242) |
内容类型 | 期刊论文 |
源URL | [http://ir.licp.ac.cn/handle/362003/23626] |
专题 | 兰州化学物理研究所_OSSO国家重点实验室 |
通讯作者 | Zhang XQ(张旭强) |
作者单位 | 1.Northwest Normal Univ, Coll Phys & Elect Engn, Key Lab Atom & Mol Phys & Funct Mat Gansu Prov, Lanzhou 730070, Gansu, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Oxo Synth & Select Oxidat, Lanzhou 730000, Gansu, Peoples R China |
推荐引用方式 GB/T 7714 | Luo, Dan,Zhang XQ,Zhang XQ. The effect of oxygen containing functional groups on the H-2 adsorption of graphene based nanomaterials: experiment and theory[J]. International Journal of Hydrogen Energy,2018,43(11):5668-5679. |
APA | Luo, Dan,Zhang XQ,&张旭强.(2018).The effect of oxygen containing functional groups on the H-2 adsorption of graphene based nanomaterials: experiment and theory.International Journal of Hydrogen Energy,43(11),5668-5679. |
MLA | Luo, Dan,et al."The effect of oxygen containing functional groups on the H-2 adsorption of graphene based nanomaterials: experiment and theory".International Journal of Hydrogen Energy 43.11(2018):5668-5679. |
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