CO2 adsorption on 3d transition metal-alloyed Pt clusters supported on pyridinic N-doped graphene

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganica Chimica Acta Pub Date : 2024-08-29 DOI:10.1016/j.ica.2024.122339

F. Montejo-Alvaro , D.C. Navarro-Ibarra , V.A. Franco-Luján , H.M. Alfaro-López , A. Vásquez-García , D.I. Medina , H. Cruz-Martínez

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Abstract

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.

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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

利用密度泛函理论分析了二氧化碳在掺杂 N 的石墨烯（PNG）上支撑的 Pt4 和 Pt2M2（M = Co、Ni 和 Cu）团簇上的吸附情况。支撑在 PNG 上的 Pt2M2（M = Co、Ni）团簇具有最大的结合能和电荷转移。此外，支撑在 PNG 上的 Pt2M2（M = Co、Ni 和 Cu）对 CO2 的吸附能和电荷转移也很高。此外，二氧化碳分子吸附到 PNG 金属团簇上后，还出现了键伸长和弯曲角度。非共价相互作用轮廓显示，Pt2M2（M = Co、Ni 和 Cu）与 PNG 之间由于立体效应而存在排斥作用，而 Pt4/PNG 复合材料则显示出排斥作用和范德华相互作用的结合。这项研究证明，支撑在 PNG 上的 Pt2M2（M = Co、Ni 和 Cu）团簇有望成为二氧化碳吸附和活化的候选物质。

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来源期刊

Inorganica Chimica Acta 化学-无机化学与核化学

CiteScore

6.00

自引率

3.60%

发文量

440

审稿时长

35 days

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.