Adsorption mechanism of H<sub>2</sub> on covalent organic frameworks

YANG Xiao; LIU Jing; HU Jianbo

doi:10.11949/j.issn.0438-1157.20150117

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Adsorption mechanism of H₂ on covalent organic frameworks

更新时间：2025-11-26

- Adsorption mechanism of H₂ on covalent organic frameworks
- CIESC Journal Issue 7, Pages: 2540-2546(2015)
- 作者机构：
  
  华中科技大学煤燃烧国家重点实验室,湖北,武汉,430074
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20150117
  CLC： B34TK91
- Online First：05 July 2015，
  
  Published：05 July 2015
- 稿件说明：
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YANG Xiao, LIU Jing, HU Jianbo. Adsorption mechanism of H₂ on covalent organic frameworks[J]. CIESC Journal, 2015, (7): 2540-2546. DOI: 10.11949/j.issn.0438-1157.20150117.
DOI：

YANG Xiao, LIU Jing, HU Jianbo. Adsorption mechanism of H₂ on covalent organic frameworks[J]. CIESC Journal, 2015, (7): 2540-2546. DOI: 10.11949/j.issn.0438-1157.20150117. DOI：

摘要

共价有机骨架材料(COFs)是一种新型的储氢材料。采用密度泛函理论研究了COFs的7种主要团簇对H2的吸附机理

计算中选用GGA/PBE泛函。结果表明

当H2垂直接近时

团簇中心苯环为最优先吸附位

当H2平行接近时

硼氧环的中心以及氧原子上为最优先的吸附位。有机链团簇C原子数目的增加有利于对氢气的吸附

多个H2分子在COF-10和COF-105团簇的吸附主要属于协同吸附。对COFs进行碱金属(Li、Na、K)掺杂和官能团替代(甲基—CH3、巯基—SH、氨基—NH2)改性

发现H2吸附能得到显著提高

说明改性是提高COFs材料H2吸附能力的有效途径。

Abstract

Covalent organic frameworks (COFs) are considered as a new type of adsorbing material for hydrogen. In this work

density functional theory (DFT) has been applied to investigate the adsorption mechanism of H2 on seven main clusters of COFs

and GGA/PBE is used in the calculation. The results indicate that the center of benzene ring is the most favorable site when H2 molecular attacks vertically

in addition the center and oxygen atom of B3O3 ring are more favorable when H2 molecular attacks parallelly. The increase of carbon atom number on organic cluters would be beneficial for adsorption of H2. By calculation of different adsorption configurations for two H2 molecules on COF-10 and COF-105

it is found that a cooperative effect between H2 adsorption on these two COFs could be exist. Doping of alkali metals (Li

K) and substitution of organic functional groups (methyl

sulfhydryl

amino) on COFs can significantly enhance the adsoroption energy

indicating that these chemical modifications are an effective way for enhancement of hydrogen adsorption capacity of COFs.

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Adsorption mechanism of H2 on covalent organic frameworks

DOI：10.11949/j.issn.0438-1157.20150117

摘要

Abstract

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Keywords

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Adsorption mechanism of H₂ on covalent organic frameworks