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N2 reduction to NH3 on surfaces of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 catalysts.
Hsu, Chou-Yi; Mustafa, Mohammed Ahmed; Yadav, Anupam; Batoo, Khalid Mujasam; Kaur, Mandeep; Hussain, Sajjad; Alsaadi, Salim B; Al-Tameemi, Ahmed Read; Hassan, Zahraa F; Kadhum, Eftikhaar Hasan; Alzubaidi, Laith H; Nai, Liguan.
Affiliation
  • Hsu CY; Department of Pharmacy, Chia Nan University of Pharmacy and Science, Tainan City, 71710, Taiwan.
  • Mustafa MA; Department of Medical Laboratory Technology, University of Imam Jaafar AL-Sadiq, Al-Muthanna, Iraq.
  • Yadav A; Department of Computer engineering and Application, GLA University Mathura-281406, Mathura, India.
  • Batoo KM; King Abdullah Institute For Nanotechnology, King Saud University, P.O. Box-2455, Riyadh-11451, Saudi Arabia. Khalid.mujasam@gmail.com.
  • Kaur M; Department of Chemistry, School of Sciences, Jain (Deemed-to-be) University, Bengaluru, Karnataka, 560069, India.
  • Hussain S; Department of Sciences, Vivekananda Global University, Jaipur, Rajasthan-303012, India.
  • Alsaadi SB; Hybrid Materials Center (HMC), Sejong University, Seoul-05006, Republic of Korea.
  • Al-Tameemi AR; Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul-05006, Republic of Korea.
  • Hassan ZF; Department of pharmacy, Al-Hadi University College, Baghdad, 10011, Iraq.
  • Kadhum EH; Department of pharmacy, AL-Nisour University College, Baghdad, Iraq.
  • Alzubaidi LH; College of Dentistry, Al-Ayen University, Thi-Qar, Iraq.
  • Nai L; College of pharmacy, National University of Science and Technology, Dhi Qar, Iraq.
J Mol Model ; 30(3): 62, 2024 Feb 07.
Article in En | MEDLINE | ID: mdl-38321301
ABSTRACT
CONTEXT The abilities of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 as catalysts for N2-RR to create the NH3 are investigated by theoretical levels. The ∆Eadoption and ∆Eformation of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 are investigated. The ∆Eadsorption of N2-RR intermediates and ΔGreaction of reaction steps of N2-RR on Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 are examined. In acceptable mechanisms, the *NN → *NNH step is potential limiting step and *NN → *NNH step in enzymatic mechanism is endothermic reaction. The ∆Greaction of *NHNH2 → *NH2NH2 step on Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 are -0.904, -0.928, -0.860, -0.882, -0.817 and -0.838 eV, respectively. The Co-Al18P18 and Ni-Al21N21 have the highest ∆Greaction values for reaction steps of N2-RR. Finally, it can be concluded that the Co-Al18P18, Ni-Al21N21, Fe-B24N24 and Mn-B27P2 have acceptable potential for N2-RR by acceptable pathways.

METHODS:

The structures of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 and N2-RR intermediates are optimized by PW91PW91/6-311+G (2d, 2p) and M06-2X/cc-pVQZ as theoretical levels in GAMESS software. The convergence for force set displacement of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 and N2-RR intermediates are 1.5 × 105 Hartree/Bohr and 6.0 × 10-5 Angstrom. The Opt = Tight and MaxStep = 30 are considered to optimize Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 and N2-RR intermediates. The frequencies of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 and N2-RR intermediates are calculated.
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Mol Model Year: 2024 Document type: Article
Fulltext
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Mol Model Year: 2024 Document type: Article