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On Zagreb Type Molecular Descriptors of Ceria Oxide and Their Applications
Journal of Cluster Science ( IF 2.8 ) Pub Date : 2021-01-24 , DOI: 10.1007/s10876-021-01984-y
Yu-Ming Chu , Muhammad Kamran Siddiqui , Sana Javed , Lubna Sherin , Farah Kausar

Cerium oxide is an oxide of the rare-earth metal cerium. It is a pale yellow-white powder with the chemical formula CeO2. It is an important commercial product and an intermediate in the purification of the element from the ores. Cerium oxide nanoparticles (CeO2 NPs) has gained their importance as engineered nano materials (ENMs) that have wide applications as catalysts in industry, which direct to their prominent occurrence in natural and engineered water systems. In waste water treatment plants, CeO2 NPs can stay colloidally stable and be unconstrained in the secondary effluents. As they entered into tertiary treatment , such as advanced oxidation processes (AOPs), it is noteworthy that how the generated reactive oxygen species will change the colloidal stability, aggregation, and the surface chemistry of CeO2 NPs. Chemical graph theory plays an important role in modeling and designing any chemical structure. The topological indices are the numerical invariants of a molecular graph and are very useful for predicting their physical properties. In this paper, we study the chemical graph of crystal structure of ceria oxide CeO2. Also, we compute degree based molecular descriptors(topological indices).



中文翻译:

氧化铈的萨格勒布型分子描述子及其应用

氧化铈是稀土金属铈的氧化物。它是浅黄色白色粉末,化学式为CeO2。它是重要的商业产品,也是从矿石中提纯元素的中间体。氧化铈纳米颗粒(CeO2 NPs)已作为工程纳米材料(ENM)发挥了重要作用,在工业上作为催化剂广泛应用,直接导致了其在天然和工程水系统中的显着地位。在废水处理厂中,CeO2 NP可以保持胶体稳定,并且不受次级废水的限制。当它们进入诸如高级氧化工艺(AOP)的第三级处理时,值得注意的是,生成的活性氧将如何改变CeO2 NP的胶体稳定性,聚集和表面化学。化学图论在建模和设计任何化学结构中起着重要作用。拓扑指数是分子图的数值不变性,对于预测其物理性质非常有用。本文研究了氧化铈CeO2晶体结构的化学图。此外,我们计算基于度的分子描述符(拓扑指数)。

更新日期:2021-01-24
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