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

• Published in: Journal of molecular modeling 2023-09, Vol.29 (9), p.272-272, Article 272
• Main Authors: Bayati, Alaa DHARI JAWAD Al, Al-dolaimy, F., Batoo, Khalid Mujasam, Hussain, Sajjad, Al-Iessa, Murtadha Sabah, Thabit, Russul, Rasen, Fadhil A., Aziz, Qusay Husam, Jwaid, Maher Mohammed, Alawady, Ahmed R., Alsaalamy, Ali Hashiem
• Format: Article
• Language: English
• Subjects: Catalysts; Catalytic activity; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Decomposition; Decomposition reactions; Free energy of reaction; Gibbs free energy; Molecular Medicine; Original Paper; Potential energy; Theoretical and Computational Chemistry; Two dimensional models
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-023-05682-6

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.