Adsorption of CO<sub>2</sub> by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations-Reference-Cited by-同舟云学术

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Adsorption of CO₂ by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations

Published:2024-03-15 Issue:12 Volume:128 Page:5257-5270
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Yang Yongjian¹,Shin Yun Kyung²^ORCID,Ooe Hideaki³,Hasegawa Urara¹^ORCID,Yamane Setsuko¹⁴,Yamada Hayata³,van Duin Adri C.T.¹²^ORCID,Murase Yasuhiro³,Mauro John C.¹^ORCID

Affiliation:

1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

2. Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

3. Murata Manufacturing Co., Ltd., 1-10-1, Higashikotari, Nagaokakyo 617-8555, Kyoto, Japan

4. National Institute of Technology, Numazu College, 3600 Ooka, Numazu 410-8501, Shizuoka, Japan

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.3c07183

Reference49 articles.

1. Carbon capture and conversion using metal–organic frameworks and MOF-based materials

2. A search for selectivity to enable CO2 capture with porous adsorbents

3. The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion

4. CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

5. Vapor-enhanced CO2 adsorption mechanism of composite PEI@ZIF-8 modified by polyethyleneimine for CO2/N2 separation

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