Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules
- Title
- Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules
- 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 ∆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. - Scientific Type
- غير معروف
- Journal volume
- vol.29,No.9
- Collaboration type
- مشترك
- Publish Date
- August 4, 2023
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 023
- Scopus quarter
- 2
- Scopus citation score
- 3.299999952
- Clarivate status
- In Clarivate
- Clarivate index year
- 2 023
- Clarivate impafact
- 2.171999931
- Pub. Med. status
- In PubMed
- Author (Publication)
- قصي حسام عزيز حسن
- Journal (Publication)
- Journal of Molecular Modeling
- Publisher (Publication)
-
Springer Nature
- ISSN
- 1610-2940
- Country (Publication)
-
Germany
- Country type
- عالمية
- College (Publication)
-
College of Health and Medical Technologies
- Departement (Publication)
-
Department of Anesthesia Techniques