Computational Studies of CO2 Sorption and Separation in an Ultramicroporous Metal–Organic Material

Autor:	Keith McLaughlin, Brian Space, Christian R. Cioce, Brant Tudor, Adam Hogan, Lukasz Wojtas, Patrick Nugent, Stephen D. Burd, Michael J. Zaworotko, Ashley Mullen, Tony Pham, Katherine A. Forrest
Rok vydání:	2013
Předmět:	Chromatography Pyrazine Analytical chemistry Sorption Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound General Energy Adsorption chemistry Compressibility Molecule Physical and Theoretical Chemistry Selectivity Saturation (chemistry) Syngas
Zdroj:	The Journal of Physical Chemistry C. 117:17687-17698
ISSN:	1932-7455 1932-7447
Popis:	Grand canonical Monte Carlo (GCMC) simulations of CO2 sorption and separation were performed in [Zn(pyz)2SiF6], a metal–organic material (MOM) consisting of a square grid of Zn2+ ions coordinated to pyrazine (pyz) linkers and pillars of SiF62– ions. This MOM was recently shown to have an unprecedented selectivity for CO2 over N2, CH4, and H2 under industrially relevant conditions. The simulated CO2 sorption isotherms and calculated isosteric heat of adsorption, Qst, values were in excellent agreement with the experimental data for all the state points considered. CO2 saturation in [Zn(pyz)2SiF6] was achieved at near-ambient temperatures and pressures lower than 1.0 atm. Moreover, the sorbed CO2 molecules were representative of a liquid/fluid under such conditions as confirmed through calculating the isothermal compressibility, βT, values. The simulated CO2 uptakes within CO2/N2 (10:90), CO2/CH4 (50:50), and CO2/H2 (30:70) mixture compositions, characteristic of flue gas, biogas, and syngas, respectively, ...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2c0f5886a2403d3c35e5ec8b0dd94b24 https://doi.org/10.1021/jp405781c Zobrazit plný text záznamu