The effect of the presence of a hydroxyl group on the vibration frequencies of NO and NH3 adsorbates on Cu-Zn bimetallic nanoparticles in ZSM-5 and FAU zeolite – a DFT study / Izabela Kurzydym, Izabela ... więcej

The effect of the presence of a hydroxyl group on the vibration frequencies of NO and NH3 adsorbates on Cu-Zn bimetallic nanoparticles in ZSM-5 and FAU zeolite – a DFT study / Izabela Kurzydym, Izabela Czekaj // Journal of Molecular Structure [Dokument elektroniczny]. – 2022, Article in press, [15] s. : rys. – Tryb dostępu: https://www.sciencedirect.com/science/article/pii/S0022286022001132. – Oznaczenie ref./art.: 132440. – Bibliogr. 44 poz., Abstr. – Appendix: Supplementary materials. – doi: 10.1016/j.molstruc.2022.132440. – ISSN 0022-2860

The objective of this study was to propose a more promising catalyst for the deNOx process to effectively eliminate harmful nitrogen oxides from the environment. In the present study we considered bimetallic ... więcej

The objective of this study was to propose a more promising catalyst for the deNOx process to effectively eliminate harmful nitrogen oxides from the environment. In the present study we considered bimetallic dimers of copper and zinc deposited in zeolites. The study was performed with a computer calculation using DFT based on ab initio method and a cluster model. Two zeolite catalysts, FAU and ZSM-5, were selected with an additional Cu-O-Zn bimetallic dimer adsorbed inside the pores of both zeolites. Based on the analysis of preliminary studies, the most probable way of adsorption of nitric oxide and ammonia in a different environment was selected. Two types of adsorption were proposed: with only a bridging oxygen of the dimer and with a hydroxyl group on one of the metal atoms of the dimer. Based on the results, it was determined that the FAU zeolite with the bimetallic dimer and the OH group behave differently than ZSM-5, regarding both NO and NH3 adsorption. A full vibrational analysis of the adsorbates was developed. The obtained anharmonic vibrations can be used to improve the interpretation of comprehensive experimental data of the deNOx process on bimetallic systems.