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Exploring the potential of graphene oxide as a functional material to produce hydrocarbons via photocatalysis: Theory meets experiment

机译：通过光催化分析探索石墨烯氧化物的潜力作为产生烃的功能材料：理论符合实验

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摘要

A systematic theoretical study on graphene oxide model systems was performed with Density Functional Theory (DFT), and supported by experimental evidence. The results revealed that graphene is highly susceptible to be decorated with organic functional groups, which induced the formation of a band gap, and the rising of a novel semiconducting character. This novel property was used to explore the possible photocatalytic potential in the model systems under study. That is, we evaluated work functions to theoretically obtain the energies of the valence band maximum and the conduction band minimum with respect to the normal hydrogen electrode potential. The assessment of UV-vis profile via Time-dependent DFT also showed the potential of the model systems to efficiently absorb sun light irradiation under photocatalytic conditions. Moreover, the results showed that it is possible to tune the photocatalytic potential of the graphene oxide models under study by interchanging the functional groups anchored on the graphene surface, and their corresponding contents ratio. Experimental evidence obtained via the measurement of optoelectronic properties, revealed that it is possible to classify a graphene oxide powder into one of the model systems under study, while a photocatalytic procedure performed in our laboratory, showed the facile photoreduction of formic acid into methanol with such a graphene oxide. Consequently, the prediction of the electronic structure properties is expected. This may represent a tool to design materials based on graphene oxide to be implemented in reactors for photocatalytic applications.
机译：用密度泛函理论（DFT）进行石墨烯氧化物模型系统的系统理论研究，并通过实验证据支持。结果表明，石墨烯高易感用有机官能团装饰，其诱导形成带隙的形成，以及新型半导体特征的上升。这种新的性质用于探讨正在研究的模型系统中的可能的光催化潜力。也就是说，我们评估了作品功能，理论上是在普通氢电极电位上理论地获得价带最大值和导通带最小的能量。通过时间依赖DFT对UV-VI曲线的评估还显示了模型系统的电位，以在光催化条件下有效地吸收太阳光照射。此外，结果表明，通过互换锚定在石墨烯表面上的官能团及其相应的含量比，可以调节正在研究的石墨烯氧化物模型的光催化电位。通过测量光电性质获得的实验证据显示，可以将石墨烯氧化物粉末分类为在研究中的一种模型系统中，而在我们的实验室中进行的光催化程序显示甲酸的容量将甲醇光导入甲醇中的甲醇氧化物氧化物。因此，预期电子结构特性的预测。这可以代表基于石墨烯氧化物的材料设计材料的工具，以在用于光催化应用的反应器中实现。

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  • 来源
    《Fuel》 |2020年第jul1期|117616.1-117616.11|共11页
  • 作者

    Celaya Christian A.; Delesma Cornelio; Valades-Pelayo P. J.; Andres Jaramillo-Quintero Oscar; Castillo-Araiza Carlos O.; Ramos Luis; Sebastian P. J.; Muniz Jesus;

  • 作者单位

    Univ Nacl Autonoma Mexico Inst Invest Mat Dept Mat Baja Dimensionalidad Circuito Exterior S-N Ciudad Univ Ciudad De Mexico 04510 Mexico;

    Univ Nacl Autonoma Mexico Inst Energias Renovables Priv Xochicalco S-N Temixco 62580 Morelos Mexico;

    Univ Nacl Autonoma Mexico Inst Energias Renovables Priv Xochicalco S-N Temixco 62580 Morelos Mexico;

    Univ Nacl Autonoma Mexico Inst Energias Renovables Priv Xochicalco S-N Temixco 62580 Morelos Mexico|Univ Nacl Autonoma Mexico Catedrat CONACYT Priv Xochicalco S-N Temixco 62580 Morelos Mexico;

    Univ Nacl Autonoma Mexico Catedrat CONACYT Priv Xochicalco S-N Temixco 62580 Morelos Mexico|Univ Autonoma Metropolitana Iztapalapa Dept IPH Lab Ingn Reactores Aplicada Sistemas Quim & Biol Area Ingn Quim Av San Rafael Atlixco 186 Ciudad De Mexico 09340 Mexico;

    Univ Autonoma Metropolitana Iztapalapa Dept IPH Lab Ingn Reactores Aplicada Sistemas Quim & Biol Area Ingn Quim Av San Rafael Atlixco 186 Ciudad De Mexico 09340 Mexico;

    Univ Nacl Autonoma Mexico Inst Energias Renovables Priv Xochicalco S-N Temixco 62580 Morelos Mexico;

    Univ Nacl Autonoma Mexico Inst Energias Renovables Priv Xochicalco S-N Temixco 62580 Morelos Mexico;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Renewable energy; Density Functional Theory; Photocatalysis; Solar fuels; CO2 reduction;

    机译：可再生能源;密度泛函理论;光催化;太阳能燃料;CO2减少;

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