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Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules.
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.
Afiliación
  • 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.
  • Al-Iessa MS; Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, 05006, Republic of Korea.
  • Thabit R; Department of Petroleum Engineering, Al-Amarah University College, Maysan, Iraq.
  • Rasen FA; Department of Medical Engineering, College of Medical Technology, Al-Farahidi University, Baghdad, Iraq.
  • Aziz QH; Department of Medical Engineering, Al-Esraa University College, Baghdad, Iraq.
  • Jwaid MM; Department of Anesthesia Techniques, AlNoor University College, Nineveh, Iraq.
  • Alawady AR; Department of Dentistry, Al-Hadi University College, Baghdad, 10011, Iraq.
  • Alsaalamy AH; College of Technical Engineering, the Islamic University, Najaf, Iraq.
J Mol Model ; 29(9): 272, 2023 Aug 04.
Article en En | MEDLINE | ID: mdl-37540279
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 ∆Eformation 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 Eacivation and more negative ∆Greaction than Ni-C72. The Eacivation 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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2023 Tipo del documento: Article País de afiliación: Irak Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2023 Tipo del documento: Article País de afiliación: Irak Pais de publicación: Alemania