A detailed atomistic molecular simulation study on adsorption-based separation of CO2 using a porous coordination polymer

ZARABADI POOR, Pezhman and Tomas ROCHA-RINZA. A detailed atomistic molecular simulation study on adsorption-based separation of CO2 using a porous coordination polymer. RSC Advances. 2018, vol. 8, No 26, p. 14144-14151. ISSN 2046-2069. Available from: https://dx.doi.org/10.1039/c8ra01408f.

Basic information

• Original name: A detailed atomistic molecular simulation study on adsorption-based separation of CO2 using a porous coordination polymer
• Authors: ZARABADI POOR, Pezhman (364 Islamic Republic of Iran, guarantor, belonging to the institution) and Tomas ROCHA-RINZA (484 Mexico).
• Edition: RSC Advances, 2018, 2046-2069.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: United Kingdom of Great Britain and Northern Ireland
• Confidentiality degree: is not subject to a state or trade secret
• Impact factor: Impact factor: 3.049
• RIV identification code: RIV/00216224:14740/18:00103677
• Organization unit: Central European Institute of Technology
• Doi: http://dx.doi.org/10.1039/c8ra01408f
• UT WoS: 000430536600002
• Keywords in English: METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE SEPARATION; FORCE-FIELD; CAPTURE; EQUILIBRIA; ADSORBENT; ALKANES
• Tags: rivok
• Tags: International impact, Reviewed

Abstract

Emission of CO2 is considered as one of the sources of global warming. Besides its currently inevitable production via several processes such as fuel consumption, it also exists in some other gaseous mixtures like biogas. Separation of carbon dioxide using solid adsorbents, for example porous coordination polymers and metal-organic frameworks, is an interesting active area of separation science. In particular, we performed detailed molecular simulations to investigate the response of a recently reported cobalt-based, pillared-layer, porous polymer on the CO2 separation from biogas, natural gas, and flue gas. The effect of the coordinated water molecules to the open metal sites on the corresponding properties was studied and revealed enhanced results even in comparison with HKUST-1. Additionally, our results provide insights on the role of -NO2 groups on the applications examined herein. Overall this study offers valuable insights about secondary building units of the examined materials which we expect to prove useful in the enhancement of carbon dioxide separation and capture.

Links

• LM2015085, research and development project: Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

• LQ1601, research and development project: Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR

• 5SA15060, interní kód MU: Name: Advanced carbon@MOF composites for gas storage and separation (Acronym: COMPSTORE)

Investor: South-Moravian Region