First-Principles Comparison of Proton and Divalent Copper Cation Exchange Energy Landscapes in SSZ-13 Zeolite
| Autor: | Imke B. Müller, Hui Li, Rajamani Gounder, Anthony Debellis, Ahmad Moini, Subramanian Prasad, William F. Schneider, Sichi Li |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Chabazite Materials science Proton Exchange interaction chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Copper 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Divalent Condensed Matter::Materials Science SSZ-13 General Energy chemistry Chemical physics Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Zeolite |
| Zdroj: | The Journal of Physical Chemistry C. 122:23564-23573 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.8b07213 |
| Popis: | The relative proximity of Al atoms substituted in zeolite lattices is an important parameter that influences both hydrothermal stability and catalytic function, but the underlying chemistry that governs Al site proximity is not well understood. Here, we examine relationships between exchanged countercations and different Al–Al arrangements in a chabazite (SSZ-13) zeolite lattice. We report periodic supercell density functional theory (DFT) calculations for structures and energies of SSZ-13 lattices with systematically enumerated and varied Al–Al proximity, both charge-uncompensated and charge-compensated by either proton pairs (H+/H+) or divalent copper cations (Cu2+). Al–Al interactions are electrostatically repulsive without charge compensation, but the relative energies of certain Al–Al site arrangements change upon compensation by countercations. Al–Al interactions are uniformly attractive when compensated by H+/H+ pairs but are attractive at long and repulsive at short Al–Al distances when compensate... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|