Exploring H2 adsorption over Cu-SSZ-13 through finite cluster models
Details
- Presentation type: Apresentação de Pôster / Poster Communications
- Track: Computational Chemistry
- Keywords: Zeolites; hydrogen storage; DFT;
- 1 Universidade de São Paulo
- 2 Departamento de Química Fundamental / Instituto de Química / Universidade de São Paulo
- 3 Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto / Universidade de São Paulo
Exploring H2 adsorption over Cu-SSZ-13 through finite cluster models
Bassim Mounssef, Jr.
Universidade de São Paulo
Abstract
Adsorption of H2 over Cu-SSZ-13 zeolite was studied using as a model a finite cluster. A benchmark of DFT functionals including pure, hybrid, meta-GGA and range-separated functionals was performed. Computational results for geometry and adsorption energies were compared with experiment. Electronic density was studied to characterize covalent, dispersive and electrostatic interactions. DLPNO-CCSD(T) adsorption energy was used for energy decomposition analysis. Results show good agreement with experiment and provide insights into local effects dominating adsorption energy.
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