Zahraa Sabah Ghnim, Ayat Hussein Adhab, Vicky Jain, Anjan Kumar, Roopashree R, Mukesh Kumari, Aditya Kashyap, R. S. K. Sharma, Morug Salih Mahdi, Aseel Salah Mansoor, Usama Kadem Radi, Nasr Saadoun Abd
{"title":"作为有效催化剂的掺金属纳米笼（V2-Si48、V2-C48 和 V2-B24P24）表面的臭氧分解作用","authors":"Zahraa Sabah Ghnim, Ayat Hussein Adhab, Vicky Jain, Anjan Kumar, Roopashree R, Mukesh Kumari, Aditya Kashyap, R. S. K. Sharma, Morug Salih Mahdi, Aseel Salah Mansoor, Usama Kadem Radi, Nasr Saadoun Abd","doi":"10.1007/s12633-025-03226-6","DOIUrl":null,"url":null,"abstract":"<div><p>The capacities of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages are examined to propose the acceptable catalysts for decomposition of O<sub>3</sub> molecule. The Vanadium atoms are active sites of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages to adsorb the species of decomposition of O<sub>3</sub> molecule. The ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages are more negative than ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> of Ni-C<sub>72</sub>, Fe-Si<sub>76</sub>, Fe-C<sub>76</sub>, Sc-C<sub>82</sub> and Sc-Si<sub>82</sub> in previous works. The ∆G<sub>reaction</sub> values of all reaction steps via ER mechanism are negative values and the V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages can be preferred the ER mechanism over LH pathway for decomposition of O<sub>3</sub> from thermodynamic viewpoint. The ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> values of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages are more negative than ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> of Ni-C<sub>72</sub>, Fe-Si<sub>76</sub>, Fe-C<sub>76</sub>, Sc-C<sub>82</sub> and Sc-Si<sub>82</sub> in previous works. The V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> has higher catalytic activity than V<sub>2</sub>-Si<sub>48</sub> and V<sub>2</sub>-C<sub>48</sub> for decomposition of O<sub>3</sub> molecule. The V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> via ER mechanism has more negative ∆G<sub>reaction</sub> and lower E<sub>activation</sub> values than V<sub>2</sub>-Si<sub>48</sub> and V<sub>2</sub>-C<sub>48</sub>. The V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> is proposed to catalyze the decomposition of O<sub>3</sub> molecule by using of the ER pathway.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"17 4","pages":"765 - 774"},"PeriodicalIF":2.8000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Ozone Decomposition on Surfaces of Metal Doped Nanocages (V2-Si48, V2-C48 and V2-B24P24) as Effective Catalysts\",\"authors\":\"Zahraa Sabah Ghnim, Ayat Hussein Adhab, Vicky Jain, Anjan Kumar, Roopashree R, Mukesh Kumari, Aditya Kashyap, R. S. K. Sharma, Morug Salih Mahdi, Aseel Salah Mansoor, Usama Kadem Radi, Nasr Saadoun Abd\",\"doi\":\"10.1007/s12633-025-03226-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The capacities of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages are examined to propose the acceptable catalysts for decomposition of O<sub>3</sub> molecule. The Vanadium atoms are active sites of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages to adsorb the species of decomposition of O<sub>3</sub> molecule. The ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages are more negative than ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> of Ni-C<sub>72</sub>, Fe-Si<sub>76</sub>, Fe-C<sub>76</sub>, Sc-C<sub>82</sub> and Sc-Si<sub>82</sub> in previous works. The ∆G<sub>reaction</sub> values of all reaction steps via ER mechanism are negative values and the V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages can be preferred the ER mechanism over LH pathway for decomposition of O<sub>3</sub> from thermodynamic viewpoint. The ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> values of V<sub>2</sub>-Si<sub>48</sub>, V<sub>2</sub>-C<sub>48</sub> and V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> nanocages are more negative than ∆E<sub>adoption</sub> and ∆E<sub>formation</sub> of Ni-C<sub>72</sub>, Fe-Si<sub>76</sub>, Fe-C<sub>76</sub>, Sc-C<sub>82</sub> and Sc-Si<sub>82</sub> in previous works. The V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> has higher catalytic activity than V<sub>2</sub>-Si<sub>48</sub> and V<sub>2</sub>-C<sub>48</sub> for decomposition of O<sub>3</sub> molecule. The V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> via ER mechanism has more negative ∆G<sub>reaction</sub> and lower E<sub>activation</sub> values than V<sub>2</sub>-Si<sub>48</sub> and V<sub>2</sub>-C<sub>48</sub>. The V<sub>2</sub>-B<sub>24</sub>P<sub>24</sub> is proposed to catalyze the decomposition of O<sub>3</sub> molecule by using of the ER pathway.</p></div>\",\"PeriodicalId\":776,\"journal\":{\"name\":\"Silicon\",\"volume\":\"17 4\",\"pages\":\"765 - 774\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2025-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Silicon\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12633-025-03226-6\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Silicon","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s12633-025-03226-6","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Ozone Decomposition on Surfaces of Metal Doped Nanocages (V2-Si48, V2-C48 and V2-B24P24) as Effective Catalysts
The capacities of V2-Si48, V2-C48 and V2-B24P24 nanocages are examined to propose the acceptable catalysts for decomposition of O3 molecule. The Vanadium atoms are active sites of V2-Si48, V2-C48 and V2-B24P24 nanocages to adsorb the species of decomposition of O3 molecule. The ∆Eadoption and ∆Eformation of V2-Si48, V2-C48 and V2-B24P24 nanocages are more negative than ∆Eadoption and ∆Eformation of Ni-C72, Fe-Si76, Fe-C76, Sc-C82 and Sc-Si82 in previous works. The ∆Greaction values of all reaction steps via ER mechanism are negative values and the V2-Si48, V2-C48 and V2-B24P24 nanocages can be preferred the ER mechanism over LH pathway for decomposition of O3 from thermodynamic viewpoint. The ∆Eadoption and ∆Eformation values of V2-Si48, V2-C48 and V2-B24P24 nanocages are more negative than ∆Eadoption and ∆Eformation of Ni-C72, Fe-Si76, Fe-C76, Sc-C82 and Sc-Si82 in previous works. The V2-B24P24 has higher catalytic activity than V2-Si48 and V2-C48 for decomposition of O3 molecule. The V2-B24P24 via ER mechanism has more negative ∆Greaction and lower Eactivation values than V2-Si48 and V2-C48. The V2-B24P24 is proposed to catalyze the decomposition of O3 molecule by using of the ER pathway.
期刊介绍：
The journal Silicon is intended to serve all those involved in studying the role of silicon as an enabling element in materials science. There are no restrictions on disciplinary boundaries provided the focus is on silicon-based materials or adds significantly to the understanding of such materials. Accordingly, such contributions are welcome in the areas of inorganic and organic chemistry, physics, biology, engineering, nanoscience, environmental science, electronics and optoelectronics, and modeling and theory. Relevant silicon-based materials include, but are not limited to, semiconductors, polymers, composites, ceramics, glasses, coatings, resins, composites, small molecules, and thin films.
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