F. Montejo-Alvaro , D.C. Navarro-Ibarra , V.A. Franco-Luján , H.M. Alfaro-López , A. Vásquez-García , D.I. Medina , H. Cruz-Martínez
{"title":"掺杂吡啶 N 的石墨烯上支撑的 3d 过渡金属合金铂团簇对 CO2 的吸附","authors":"F. Montejo-Alvaro , D.C. Navarro-Ibarra , V.A. Franco-Luján , H.M. Alfaro-López , A. Vásquez-García , D.I. Medina , H. Cruz-Martínez","doi":"10.1016/j.ica.2024.122339","DOIUrl":null,"url":null,"abstract":"<div><p>CO<sub>2</sub> adsorption on Pt<sub>4</sub> and on Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) clusters supported on <em>N</em>-doped graphene (PNG) was analyzed using density functional theory. The Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni) clusters supported on PNG had the maximum binding energy and charge transfer. Furthermore, the adsorption energy and charge transfer of CO<sub>2</sub> were high for Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) supported on PNG. In addition, bond elongation and bending angle were observed in the CO<sub>2</sub> molecule after it was adsorbed on metal clusters supported on PNG. Non-covalent interaction contours revealed a repulsive interaction due to the steric effect between Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) and PNG, whereas the Pt<sub>4</sub>/PNG composite showed a combination of repulsive and van der Waals interactions. This investigation proved that Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) clusters supported on PNG are promising candidates for CO<sub>2</sub> adsorption and activation.</p></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"573 ","pages":"Article 122339"},"PeriodicalIF":2.7000,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"CO2 adsorption on 3d transition metal-alloyed Pt clusters supported on pyridinic N-doped graphene\",\"authors\":\"F. Montejo-Alvaro , D.C. Navarro-Ibarra , V.A. Franco-Luján , H.M. Alfaro-López , A. Vásquez-García , D.I. Medina , H. Cruz-Martínez\",\"doi\":\"10.1016/j.ica.2024.122339\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>CO<sub>2</sub> adsorption on Pt<sub>4</sub> and on Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) clusters supported on <em>N</em>-doped graphene (PNG) was analyzed using density functional theory. The Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni) clusters supported on PNG had the maximum binding energy and charge transfer. Furthermore, the adsorption energy and charge transfer of CO<sub>2</sub> were high for Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) supported on PNG. In addition, bond elongation and bending angle were observed in the CO<sub>2</sub> molecule after it was adsorbed on metal clusters supported on PNG. Non-covalent interaction contours revealed a repulsive interaction due to the steric effect between Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) and PNG, whereas the Pt<sub>4</sub>/PNG composite showed a combination of repulsive and van der Waals interactions. This investigation proved that Pt<sub>2</sub>M<sub>2</sub> (M = Co, Ni, and Cu) clusters supported on PNG are promising candidates for CO<sub>2</sub> adsorption and activation.</p></div>\",\"PeriodicalId\":13599,\"journal\":{\"name\":\"Inorganica Chimica Acta\",\"volume\":\"573 \",\"pages\":\"Article 122339\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-08-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganica Chimica Acta\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0020169324004304\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganica Chimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0020169324004304","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
CO2 adsorption on 3d transition metal-alloyed Pt clusters supported on pyridinic N-doped graphene
CO2 adsorption on Pt4 and on Pt2M2 (M = Co, Ni, and Cu) clusters supported on N-doped graphene (PNG) was analyzed using density functional theory. The Pt2M2 (M = Co, Ni) clusters supported on PNG had the maximum binding energy and charge transfer. Furthermore, the adsorption energy and charge transfer of CO2 were high for Pt2M2 (M = Co, Ni, and Cu) supported on PNG. In addition, bond elongation and bending angle were observed in the CO2 molecule after it was adsorbed on metal clusters supported on PNG. Non-covalent interaction contours revealed a repulsive interaction due to the steric effect between Pt2M2 (M = Co, Ni, and Cu) and PNG, whereas the Pt4/PNG composite showed a combination of repulsive and van der Waals interactions. This investigation proved that Pt2M2 (M = Co, Ni, and Cu) clusters supported on PNG are promising candidates for CO2 adsorption and activation.
期刊介绍：
Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews.
Topics covered include:
• chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies;
• synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs);
• reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models;
• applications of inorganic compounds, metallodrugs and molecule-based materials.
Papers composed primarily of structural reports will typically not be considered for publication.
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