Investigation of catalytic activity of metal doped nanocages (Ni-C 72 and Ni-Al 36 P 36 ) for ozone decomposition to oxygen molecules.

Autor: Bayati ADJA; Department of Chemical Engineering and Petroleum Industries, College of Engineering, Al- Mustaqbal University, 51001, Hilla, Iraq., Al-Dolaimy F; Al-Zahraa University for Women, Karbala, Iraq., Batoo KM; College of Science, King Saud University, P.O. Box-2455, 11451, Riyadh, Saudi Arabia. Khalid.mujasam@gmail.com., Hussain S; Hybrid Materials Center (HMC), Sejong University, Seoul, 05006, Republic of Korea.; Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, 05006, Republic of Korea., Al-Iessa MS; Department of Petroleum Engineering, Al-Amarah University College, Maysan, Iraq., Thabit R; Department of Medical Engineering, College of Medical Technology, Al-Farahidi University, Baghdad, Iraq., Rasen FA; Department of Medical Engineering, Al-Esraa University College, Baghdad, Iraq., Aziz QH; Department of Anesthesia Techniques, AlNoor University College, Nineveh, Iraq., Jwaid MM; Department of Dentistry, Al-Hadi University College, Baghdad, 10011, Iraq., Alawady AR; College of Technical Engineering, the Islamic University, Najaf, Iraq.; College of Technical Engineering, the Islamic University of Al Diwaniyah, Al Diwaniyah, Iraq.; College of Technical Engineering, the Islamic University of Babylon, Babylon, Iraq., Alsaalamy AH; College of Technical Engineering, Imam Ja'afar Al-Sadiq University, Samawah, Al-Muthanna, 66002, Iraq.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2023 Aug 04; Vol. 29 (9), pp. 272. Date of Electronic Publication: 2023 Aug 04.
DOI: 10.1007/s00894-023-05682-6
Abstrakt: Context: The potential of Ni-C 72 and Ni-Al 36 P 36 as effective catalysts for O 3 decomposition is examined by LH and ER mechanisms. The activation barrier energy and Gibbs free energy of reaction steps for O 3 decomposition on Ni-C 72 and Ni-Al 36 P 36 are calculated. The ∆E formation of Ni-C 72 and Ni-Al 36 P 36 are negative values and these structures are stable nano-catalysts. The Ni atoms are catalytic positions to adsorb the O 3 and other important species of O 3 decomposition by LH and ER mechanisms. The Ni-Al 36 P 36 for O 3 decomposition has lower E acivation and more negative ∆G reaction than Ni-C 72 . The E acivation value of rate-determining step for O 3 decomposition by LH mechanism is lower than ER mechanism. The Ni-C 72 and Ni-Al 36 P 36 can catalyze the reaction steps of O 3 decomposition by LH and ER mechanisms.
Methods: The structures of Ni-C 72 and Ni-Al 36 P 36 nanocages and their complexes with O 3 and other important species of are optimized by PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model in GAMESS software. The strcutures of nanocages and their complexes with important species of O 3 decomposition by LH and ER mechanisms are optimized and their frequencies are calculated in order to demonstrate that these structures are real minima on the potential energy surface.
(© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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