| Density functional analysis of gaseous molecules adsorbed on metal ion/defective nano-sheet graphene | |
|---|---|
| 學年 | 105 |
| 學期 | 1 |
| 出版（發表）日期 | 2016-12-16 |
| 作品名稱 | Density functional analysis of gaseous molecules adsorbed on metal ion/defective nano-sheet graphene |
| 作品名稱（其他語言） | |
| 著者 | Jin-Pei Deng; Wen-Hua Chuang; Chin-Kuen Tai; Hsien-Chang Kao; Jiunn-Hung Pan; Bo-Cheng Wang |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Chemical Physics Letters 664, pp.70–72 |
| 摘要 | Density functional theory was applied to calculate the adsorption property of metal/hexa-vacancy defective graphene (denoted as HDG-M, M: Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) with O- and N-dopants. We investigate the adsorption properties of these complexes between gaseous molecules and HDG-M. Our results show that HDG-Cu has a high selectivity for O2, but HDG-Fe has a good ability to capture many gases such as CO, NO and O2. Our calculations could provide useful information for designing new graphene-based adsorbents to remove undesired gases, which may poison the metal catalysts in reaction processes. |
| 關鍵字 | Defective graphene;Gas adsorption;Metal complexes |
| 語言 | en |
| ISSN | 0009-2614 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | Bo-Cheng Wang |
| 審稿制度 | 是 |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | ,紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/110046 ) |
| SDGS | 可負擔的潔淨能源 |
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