The Effect of Oxygen Functional Groups on TiO2/RGO Composites for the Degradation of Unsymmetrical Dimethylhydrazine
The Effect of Oxygen Functional Groups on TiO2/RGO Composites for the Degradation of Unsymmetrical Dimethylhydrazine
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DOI：
10.1016/j.jmrt.2022.08.030
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发表时间：
2022-08
期刊：
影响因子：
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通讯作者：
Hou Ruomeng;Jiajin Ying;W. Fei;L. Xiaomeng;Hou Dan
中科院分区：
文献类型：
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作者：
Hou Ruomeng;Jiajin Ying;W. Fei;L. Xiaomeng;Hou Dan
与传统的二氧化钛相比，石墨烯的加入可以显著提高其吸收和光催化性能。为了探索石墨烯对TiO2/RGO复合材料的影响，我们在第一性原理计算的基础上对复合材料的性质进行了研究。界面上新形成的Ti-O键和氢键有利于稳定结构的形成。C的潜在光电子陷阱状态和TiO2/RGO中含氧官能团的轨道贡献阻碍了电子-空穴复合。本研究还对气态偏二甲肼(UDMH)进行了降解实验，结果表明，在紫外光照射下，TiO2/RGO复合材料可以提高转化率。然后讨论了UDMH在TiO2RGO上的吸附容量。结果表明，UDMH上的氢键，尤其是羟基与叔胺之间的氢键有助于促进吸附。比较了Bader电荷和电荷密度差，揭示了吸收体系中的电荷转移和Ti-O-C键的形成原因。
Compared with traditional titanium dioxide (TiO2), the addition of graphene can dramatically enhance the absorption and photocatalysis property. To explore the influence of graphene on TiO2/RGO composite, we investigated the nature of composite based on the first principles calculation. Newly-formed Ti–O bonds and hydrogen bonds in the interface were conducive to the formation of stable structures. The potential photoelectron trap state of C and the contribution from the orbitals of the oxygen functional groups in TiO2/RGO could hinder the electron–hole recombination. Degradation experiments of gaseous unsymmetrical dimethylhydrazine (UDMH) were also conducted in our research, indicating that TiO2/RGO composite could improve the conversion rate under UV light. Then, the adsorption capacity of UDMH adsorbed on TiO2/RGO was discussed. It was found that hydrogen bond, especially between hydroxyl group and tertiary amine on UDMH, was helpful to promote the adsorption. The Bader charge and charge density difference were compared to show the charge transfer in the absorption systems and the cause of the Ti–O–C bond formation.