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- Title
N<sub>2</sub> reduction to NH<sub>3</sub> on surfaces of Co-Al<sub>18</sub>P<sub>18</sub>, Ni-Al<sub>21</sub>N<sub>21</sub>, Fe-B<sub>24</sub>N<sub>24</sub>, Mn-B<sub>27</sub>P<sub>27</sub>, Ti-C<sub>60</sub> and Cu-Si<sub>72</sub> catalysts.
- Authors
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
- 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.
- Subjects
ENDOTHERMIC reactions; CATALYSTS; NITROGEN; PHYSICAL &; theoretical chemistry
- Publication
Journal of Molecular Modeling, 2024, Vol 30, Issue 3, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-024-05862-y