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<p>The potential of Sc-Si<sub>52</sub>, Sc-C<sub>52</sub> and Sc-Al<sub>26</sub>P<sub>26</sub> to catalyze the ORR pathways has been investigated. The possible mechanisms and corresponding parameters for reaction steps of ORR on Sc-Si<sub>52</sub>, Sc-C<sub>52</sub> and Sc-Al<sub>26</sub>P<sub>26</sub> have been investigated. The adsorption of Scandium atoms on Si<sub>52</sub>, C<sub>52</sub> and Al<sub>26</sub>P<sub>26</sub> nanocages can be improved the stability of Sc-Si<sub>52</sub>, Sc-C<sub>52</sub> and Sc-Al<sub>26</sub>P<sub>26</sub> nanocages, significantly. The adsorption energy (E<sub>adsorption</sub>) of Scandium atoms on Si<sub>52</sub>, C<sub>52</sub> and Al<sub>26</sub>P<sub>26</sub> nanocages to create the Sc-Si<sub>52</sub>, Sc-C<sub>52</sub> and Sc-Al<sub>26</sub>P<sub>26</sub> are -4.13, -4.25 and -4.52 eV, respectively. The Sc atoms of Sc-Si<sub>52</sub>, Sc-C<sub>52</sub> and Sc-Al<sub>26</sub>P<sub>26</sub> are active sites for adsorption of species as the first step of ORR on studied catalysts. The formation of *OH-OH* is the rate-determining step on surfaces of Sc-Si<sub>52</sub>, Sc-C<sub>52</sub> and Sc-Al<sub>26</sub>P<sub>26</sub>. The Sc-Al<sub>26</sub>P<sub>26</sub> for ORR pathways has lower over-potential than Sc-Si<sub>52</sub> and Sc-C<sub>52</sub>. Finally, the Sc-Al<sub>26</sub>P<sub>26</sub> nano-catalyst is suggested as available catalyst for ORR processes with low over-potential and high efficiency.</p>

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Examination of oxygen reduction reaction on surfaces of Sc-Si52, Sc-C52 and Sc-Al26P26

  • 期刊论文

  • 发表日期：

    2025年2月19日

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  • Zahraa Sabah Ghnim,
  • Ayat Hussein Adhab,
  • Anjan Kumar,
  • Prakash Kanjariya,
  • Asha Rajiv,
  • Aman Shankhyan,
  • Sachin Jaidka,
  • Girish Chandra Sharma,
  • Morug Salih Mahdi,
  • Aseel Salah Mansoor,
  • Usama Kadem Radi,
  • Nasr Saadoun Abd

摘要

The potential of Sc-Si52, Sc-C52 and Sc-Al26P26 to catalyze the ORR pathways has been investigated. The possible mechanisms and corresponding parameters for reaction steps of ORR on Sc-Si52, Sc-C52 and Sc-Al26P26 have been investigated. The adsorption of Scandium atoms on Si52, C52 and Al26P26 nanocages can be improved the stability of Sc-Si52, Sc-C52 and Sc-Al26P26 nanocages, significantly. The adsorption energy (Eadsorption) of Scandium atoms on Si52, C52 and Al26P26 nanocages to create the Sc-Si52, Sc-C52 and Sc-Al26P26 are -4.13, -4.25 and -4.52 eV, respectively. The Sc atoms of Sc-Si52, Sc-C52 and Sc-Al26P26 are active sites for adsorption of species as the first step of ORR on studied catalysts. The formation of *OH-OH* is the rate-determining step on surfaces of Sc-Si52, Sc-C52 and Sc-Al26P26. The Sc-Al26P26 for ORR pathways has lower over-potential than Sc-Si52 and Sc-C52. Finally, the Sc-Al26P26 nano-catalyst is suggested as available catalyst for ORR processes with low over-potential and high efficiency.