Atomistic modelling insight into the structure of lignite-based activated carbon and benzene sorption behavior
文献类型：期刊论文
| 作者 | Huang, Yang1,2; Cannon, Fred S.2; Guo, Jinsong1,3; Watson, Justin K.4; Mathews, Jonathan P.3,5 |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2016 |
| 卷号 | 6期号:61页码:56623-56637 |
| ISSN号 | 2046-2069 |
| DOI | 10.1039/c6ra07533a |
| 通讯作者 | Huang, Y (reprint author), Chongqing Univ, Coll Urban Construct & Environm Engn, Chongqing 400045, Peoples R China. ; Huang, Y (reprint author), Penn State Univ, Dept Civil & Environm Engn, 212 Sackett Engn Bldg, University Pk, PA 16802 USA. |
| 英文摘要 | Improved structure-property relationships for activated carbon were obtained by devising realistic, large-scale, structural models. Herein, an improved approach was employed to construct atomistic models of a lignite precursor of activated carbon, based on the high resolution transmission electron micrographs (HRTEM) of pyrolyzed lignite coal, in combination with experimental pore size distribution analysis of tailored lignite-based activated carbon. Benzene sorption was experimentally characterized at 303 and 318 K and resulted in 13-18% mass gain. To model the carbon structure and benzene sorption, we have devised two structures, including either micropores (4-20 angstrom) or micro/mesopores (4-40 angstrom). For the 303 K conditions, the predictions of the two models are consistent with experimental observations. For the micro/mesoporous model, benzene molecules sorbed in both micropores and mesopores, as the mesopores provide access to the internal part of the carbon structure, and benzene molecules would pass readily through these small mesopores to the final sorption sites in micropores of 14-18 angstrom in size. The most favored sorption energy was -37.45 kJ mol(-1), with a preferred rotation angle from 20-30 degrees, and a second favored angle from 30-40 degrees relative to the graphene surface. These benzene molecules were aggregated in T-shaped and parallel-displaced configurations, with a separation distance of 5.75 angstrom from the benzene centers of mass to the carbon surface in a monolayer state. The most favored position was found to be parallel to and between two carbon surfaces, especially close to 5- or 7-membered rings. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000378275400112 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.138/handle/2HOD01W0/2590]  |
| 专题 | 水质生物转化研究中心 |
| 通讯作者 | Huang, Yang |
| 作者单位 | 1.Chongqing Univ, Coll Urban Construct & Environm Engn, Chongqing 400045, Peoples R China 2.Penn State Univ, Dept Civil & Environm Engn, 212 Sackett Engn Bldg, University Pk, PA 16802 USA 3.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 401122, Peoples R China 4.Penn State Univ, Appl Res Lab, University Pk, PA 16802 USA 5.Penn State Univ, Leone Family Dept Energy & Mineral Engn, EMS Energy Inst, 126 Hosler Bldg, University Pk, PA 16802 USA |
| 推荐引用方式 GB/T 7714 | Huang, Yang,Cannon, Fred S.,Guo, Jinsong,et al. Atomistic modelling insight into the structure of lignite-based activated carbon and benzene sorption behavior[J]. RSC ADVANCES,2016,6(61):56623-56637. |
| APA | Huang, Yang,Cannon, Fred S.,Guo, Jinsong,Watson, Justin K.,&Mathews, Jonathan P..(2016).Atomistic modelling insight into the structure of lignite-based activated carbon and benzene sorption behavior.RSC ADVANCES,6(61),56623-56637. |
| MLA | Huang, Yang,et al."Atomistic modelling insight into the structure of lignite-based activated carbon and benzene sorption behavior".RSC ADVANCES 6.61(2016):56623-56637. |
入库方式： OAI收割
来源：重庆绿色智能技术研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。