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Портал Begell Электронная Бибилиотека e-Книги Журналы Справочники и Сборники статей Коллекции
Journal of Porous Media
Импакт фактор: 1.49 5-летний Импакт фактор: 1.159 SJR: 0.43 SNIP: 0.671 CiteScore™: 1.58

ISSN Печать: 1091-028X
ISSN Онлайн: 1934-0508

Выпуски:
Том 22, 2019 Том 21, 2018 Том 20, 2017 Том 19, 2016 Том 18, 2015 Том 17, 2014 Том 16, 2013 Том 15, 2012 Том 14, 2011 Том 13, 2010 Том 12, 2009 Том 11, 2008 Том 10, 2007 Том 9, 2006 Том 8, 2005 Том 7, 2004 Том 6, 2003 Том 5, 2002 Том 4, 2001 Том 3, 2000 Том 2, 1999 Том 1, 1998

Journal of Porous Media

DOI: 10.1615/JPorMedia.v19.i4.70
pages 367-378

COMPUTATIONAL SCREENING OF ZEOLITIC MATERIALS FOR CO2 AND H2S SEPARATION

F. A. Lagos
Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte No. 152, Col. San Bartolo Atepehuacan, C.P. 07730, Mexico
Raiza Hernandez-Bravo
Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas, Mexico City, Mexico
R. Cuamatzi-Melendez
Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte No. 152, Col. San Bartolo Atepehuacan, C.P. 07730, Mexico
Melchor Salazar
Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte No. 152, Col. San Bartolo Atepehuacan, C.P. 07730, Mexico

Краткое описание

This work presents theoretical molecular computations performed for CO2 and H2S adsorption evaluation on several zeolite molecular structures using density functional theory (DFT). Therefore this work analyzes the feasibility of the studied zeolites, for CO2 and H2S adsorption, to take the adsorption energy as a criterion for adsorption capacities and using transition state theory as a tool for predicting which sorbents are favored after both thermodynamic and kinetic computations. The calculated values predicted that MEL zeolite is the molecular structure that most favors the adsorption of CO2 and H2S. In addition, analysis using frontier orbital theory predicted that the CO2 and H2S adsorption mechanism was performed with zeolites acting as Lewis acids or electron acceptors. For CO2, the interaction took place between one oxygen atom of the CO2 gas and a silicon atom from the zeolite. The interaction mechanism with H2S predicted that it took place between one sulfur atom as a Lewis base and a zeolite silicon atom. It was concluded that this porous material screening, which is based on quantum electronic structure calculations, could be used for CO2 and H2S removal from fluid mixtures mostly found in the oil and gas industry.

Ключевые слова: zeolite, CO2, H2S, DFT, adsorption

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