N 2 reduction to NH 3 on surfaces of Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 catalysts.

Autor: 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.; Department of Sciences, Vivekananda Global University, Jaipur, Rajasthan-303012, India., Hussain S; Hybrid Materials Center (HMC), Sejong University, Seoul-05006, Republic of Korea.; Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul-05006, Republic of Korea., Alsaadi SB; Department of pharmacy, Al-Hadi University College, Baghdad, 10011, Iraq., Al-Tameemi AR; Department of pharmacy, AL-Nisour University College, Baghdad, Iraq., Hassan ZF; College of Dentistry, Al-Ayen University, Thi-Qar, Iraq., Kadhum EH; College of pharmacy, National University of Science and Technology, Dhi Qar, Iraq., Alzubaidi LH; College of technical engineering, the Islamic University, Najaf, Iraq.; College of technical engineering, the Islamic University of Al Diwaniyah, Al Diwaniyah, Iraq.; College of technical engineering, the Islamic University of Babylon, Babylon, Iraq., Nai L; Science Department, ChiFeng University, ChiFeng, China. LijuanMa1203@chmail.ir.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2024 Feb 07; Vol. 30 (3), pp. 62. Date of Electronic Publication: 2024 Feb 07.
DOI: 10.1007/s00894-024-05862-y
Abstrakt: Context: The abilities of Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 as catalysts for N 2 -RR to create the NH 3 are investigated by theoretical levels. The ∆E adoption and ∆E formation of Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 are investigated. The ∆E adsorption of N 2 -RR intermediates and ΔG reaction of reaction steps of N 2 -RR on Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 are examined. In acceptable mechanisms, the *NN → *NNH step is potential limiting step and *NN → *NNH step in enzymatic mechanism is endothermic reaction. The ∆G reaction of *NHNH2 → *NH 2 NH 2 step on Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 are -0.904, -0.928, -0.860, -0.882, -0.817 and -0.838 eV, respectively. The Co-Al 18 P 18 and Ni-Al 21 N 21 have the highest ∆G reaction values for reaction steps of N 2 -RR. Finally, it can be concluded that the Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 and Mn-B 27 P 2 have acceptable potential for N 2 -RR by acceptable pathways.
Methods: The structures of Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 and N 2 -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-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 and N 2 -RR intermediates are 1.5 × 10 5 Hartree/Bohr and 6.0 × 10 -5 Angstrom. The Opt = Tight and MaxStep = 30 are considered to optimize Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 and N 2 -RR intermediates. The frequencies of Co-Al 18 P 18 , Ni-Al 21 N 21 , Fe-B 24 N 24 , Mn-B 27 P 27 , Ti-C 60 and Cu-Si 72 and N 2 -RR intermediates are calculated.
(© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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