| 학회 |
한국화학공학회 |
| 학술대회 |
2015년 가을 (10/21 ~ 10/23, 일산 KINTEX) |
| 권호 |
21권 2호, p.2024 |
| 발표분야 |
재료 |
| 제목 |
Development of Efficient Ab Initio method to Characterize Porous materials |
| 초록 |
Porous materials are promising for a wide selection of energy and environmental related applications. Since the number of distinct porous materials that can be experimentally synthesized is exceedingly large, computational characterization of porous materials prior to experimental synthesis can play an important role in materials development. In this work, we have developed a new efficient method based on ab initio calculation, to accurately and efficiently characterize adsorption properties of porous materials. We applied our method for CO2, CH4 and N2 adsorption in Mg and Zn-MOF-74, which have open metal site. We demonstrate that our method recover most of the interesting adsorption properties without developing classical force fields. Furthermore, we discover that the binding energy value is not sufficient when evaluating material performance in certain cases. We expect that our method can be applied to many other systems and be used to screening a large number of porous materials. |
| 저자 |
김지한1, Roberta Poloni2, 이유한3
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| 소속 |
1한국과학기술원, 2Université Grenoble Alpes, 3Science et Ingénierie des Matériaux et Procédés (SIMAP) / Centre National de la Recherche Scientifique |
| 키워드 |
Adsorption; Ab initio calculation; DFT; Porous materials; Metal-organic frameworks
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| E-Mail |
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| VOD |
VOD 보기 |
| 원문파일 |
초록 보기 |
