DFT calculations for adsorption of H2S and other natural gas compounds on (Fe, Co, Ni, Cu and Zn)–Y zeolite clusters
- 1 January 2022
- journal article
- research article
- Published by Elsevier in Microporous and Mesoporous Materials
- Vol. 331
Abstract
No abstract availableKeywords
This publication has 77 references indexed in Scilit:
- Improved Rate-Based Modeling of H2S and CO2 Removal by Methyldiethanolamine ScrubbingIndustrial & Engineering Chemistry Research, 2013
- Avogadro: an advanced semantic chemical editor, visualization, and analysis platformJournal of Cheminformatics, 2012
- Pressure-Swing Adsorption Separation of H2S from CO2with Molecular Sieves 4A, 5A, and 13XSeparation Science and Technology, 2011
- A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuThe Journal of Chemical Physics, 2010
- Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitalsThe Journal of Chemical Physics, 2008
- Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+–CO2 force fieldMicroporous and Mesoporous Materials, 2007
- Valency and Bonding: A Natural Bond Orbital Donor–Acceptor Perspective (Frank Weinhold and Clark Landis)Journal of Chemical Education, 2007
- Spectroscopic observation and ab initio simulation of copper clusters in zeolitesCatalysis Today, 2005
- Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94Journal of Computational Chemistry, 1996
- Intermolecular interactions from a natural bond orbital, donor-acceptor viewpointChemical Reviews, 1988