Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules

Alaa Dhari Jawad Al- Bayati; F Al-Dolaimy; Khalid Mujasam Batoo; Sajjad Hussain; Murtadha Sabah Al-Iessa; Russul Thabit; Fadhil A Rasen; Qusay Husam Aziz; Maher Mohammed Jwaid; Ahmed R Alawady; Ali Hashiem Alsaalamy

doi:10.1007/s00894-023-05682-6

Investigation of catalytic activity of metal doped nanocages (Ni-C₇₂ and Ni-Al₃₆P₃₆) for ozone decomposition to oxygen molecules

J Mol Model. 2023 Aug 4;29(9):272. doi: 10.1007/s00894-023-05682-6.

Authors

Affiliations

¹ Department of Chemical Engineering and Petroleum Industries, College of Engineering, Al- Mustaqbal University, 51001, Hilla, Iraq.
² Al-Zahraa University for Women, Karbala, Iraq.
³ College of Science, King Saud University, P.O. Box-2455, 11451, Riyadh, Saudi Arabia. Khalid.mujasam@gmail.com.
⁴ Hybrid Materials Center (HMC), Sejong University, Seoul, 05006, Republic of Korea.
⁵ Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, 05006, Republic of Korea.
⁶ Department of Petroleum Engineering, Al-Amarah University College, Maysan, Iraq.
⁷ Department of Medical Engineering, College of Medical Technology, Al-Farahidi University, Baghdad, Iraq.
⁸ Department of Medical Engineering, Al-Esraa University College, Baghdad, Iraq.
⁹ Department of Anesthesia Techniques, AlNoor University College, Nineveh, Iraq.
¹⁰ Department of Dentistry, Al-Hadi University College, Baghdad, 10011, Iraq.
¹¹ College of Technical Engineering, the Islamic University, Najaf, Iraq.
¹² College of Technical Engineering, the Islamic University of Al Diwaniyah, Al Diwaniyah, Iraq.
¹³ College of Technical Engineering, the Islamic University of Babylon, Babylon, Iraq.
¹⁴ College of Technical Engineering, Imam Ja'afar Al-Sadiq University, Samawah, Al-Muthanna, 66002, Iraq.

PMID: 37540279
DOI: 10.1007/s00894-023-05682-6

Abstract

Context: The potential of Ni-C₇₂ and Ni-Al₃₆P₃₆ as effective catalysts for O₃ decomposition is examined by LH and ER mechanisms. The activation barrier energy and Gibbs free energy of reaction steps for O₃ decomposition on Ni-C₇₂ and Ni-Al₃₆P₃₆ are calculated. The ∆E_formation of Ni-C₇₂ and Ni-Al₃₆P₃₆ are negative values and these structures are stable nano-catalysts. The Ni atoms are catalytic positions to adsorb the O₃ and other important species of O₃ decomposition by LH and ER mechanisms. The Ni-Al₃₆P₃₆ for O₃ decomposition has lower E_acivation and more negative ∆G_reaction than Ni-C₇₂. The E_acivation value of rate-determining step for O₃ decomposition by LH mechanism is lower than ER mechanism. The Ni-C₇₂ and Ni-Al₃₆P₃₆ can catalyze the reaction steps of O₃ decomposition by LH and ER mechanisms.

Methods: The structures of Ni-C₇₂ and Ni-Al₃₆P₃₆ nanocages and their complexes with O₃ 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 O₃ 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.

Keywords: Adsorption; Decomposition; Mechanism; Metal adoption; Nano-catalyst; Ozone.