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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Redox Properties of Graphenes Functionalized with Cyclopentadiene-Transition Metal Complexes: A Potential Redox-Active Material
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Redox Properties of Graphenes Functionalized with Cyclopentadiene-Transition Metal Complexes: A Potential Redox-Active Material

机译：用环戊二烯-过渡金属配合物官能化的石墨烯的氧化还原特性：潜在的氧化还原活性材料

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摘要

The redox properties of CpTM (Cp = cyclo- pentadienyl and TM = transition metal) on B-doped, N-doped, and pristine graphene complexes are evaluated using density functional theory in order to determine the possibility of using these complexes as novel redox-active materials for electrochemical applications. The CpFe/B-doped graphene complexes with a series of different side chains are found to have comparable redox potentials to ferrocene molecules and other ferrocene-based electrochemical sensors (in water and in acetonitrile solution), which indicates the potential application of these complexes to substitute for ferrocene-based electrochemical systems. The redox potentials of CpFe on pristine and N-doped graphene indicate that they would function as reducing agents. In addition, the charge transfer mechanism during the redox process is investigated and visualized using deformation charge densities, frontier orbitals, and natural bond orbital (NBO) population analyses. Large charge redistributions are observed during the redox process, which also transforms the bonding between the TM centers and the supports into a more ionic interaction.
机译：使用密度泛函理论评估了CpTM（Cp =环戊二烯基和TM =过渡金属）在B掺杂，N掺杂和原始石墨烯复合物上的氧化还原性质，以确定将这些复合物用作新型氧化还原-用于电化学应用的活性材料。发现具有一系列不同侧链的CpFe / B掺杂石墨烯配合物具有与二茂铁分子和其他基于二茂铁的电化学传感器（在水和乙腈溶液中）相当的氧化还原电势，这表明这些配合物可用于替代二茂铁基电化学系统。 CpFe在原始和N掺杂的石墨烯上的氧化还原电位表明它们将充当还原剂。此外，还使用变形电荷密度，前沿轨道和自然键轨道（NBO）人口分析对氧化还原过程中的电荷转移机制进行了研究和可视化。在氧化还原过程中观察到较大的电荷重新分布，这也将TM中心与载体之间的键合转变为更多的离子相互作用。

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