Pd-Doped WO3 Nanostructures as Potential Glucose Sensor with Insight from Electronic Structure Simulations,The Journal of Physical Chemistry B

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Pd-Doped WO3 Nanostructures as Potential Glucose Sensor with Insight from Electronic Structure Simulations
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-02-19 00:00:00 , DOI: 10.1021/acs.jpcb.7b11642
Rajeswari Ponnusamy ₁ , Brahmananda Chakraborty ₂ , Chandra Sekhar Rout _{1,

3}

Affiliation

Herein, we report the results of crystal-structure-dependent nonenzymatic glucose-sensing properties of tungsten oxide (WO₃) and Pd-doped WO₃ nanostructures. The WO₃ nanomaterials with orthorhombic, monoclinic, and mixed (ortho + monoclinic) phases were harvested by a facile hydrothermal route by varying the reaction time and subsequent annealing processes. Electrocatalytic activity tests of WO₃ samples revealed a 3-fold oxidation peak current enhancement in the monoclinic Pd-doped WO₃ nanobricks assembly as compared to the orthorhombic WO₃ microspheres. Moreover, the Pd-doped WO₃ showed a higher glucose-sensing performance in terms of the detection sensitivities of 11.4 μA μM^–1 cm^–2 (linear range: 5–55 μM) and 5.6 μA μM^–1 cm^–2 (linear range: 65–375 μM). We have also performed density functional theory simulations for the monoclinic WO₃ and Pd-doped WO₃ to investigate the charge-transfer and bonding mechanism of glucose on WO₃ and Pd-doped WO₃ surface. As the binding energy of glucose is higher in the case of Pd-doped WO₃ as compared to bare WO₃, it becomes more conducting due to enhancement of density of states near Fermi level; theoretically, we can predict that Pd-doped WO₃ exhibits a better charge-transfer media compared to bare WO₃, resulting in enhanced glucose-sensing performance, which, in turn, qualitatively supports our experimental data. Hence, our experimental data and theoretical insight from the electronic structure simulations conclude that Pd-doped monoclinic WO₃ is a potential material for the fabrication of real-time glucose sensors.

中文翻译：

钯掺杂的WO ₃纳米结构作为潜在的葡萄糖传感器，具有电子结构仿真的洞察力

在本文中，我们报告了氧化钨（WO ₃）和掺Pd的WO ₃纳米结构的晶体结构依赖性非酶葡萄糖传感性能的结果。通过改变反应时间和随后的退火过程，通过简便的水热途径收集了具有正交晶相，单斜晶相和混合（正交+单斜晶）相的WO ₃纳米材料。WO ₃样品的电催化活性测试表明，与斜方晶WO ₃微球相比，单斜晶Pd掺杂WO ₃纳米砖组件的氧化峰值电流增加了3倍。此外，掺Pd的WO ₃表明在11.4μAμM的检测灵敏度方面具有更高的葡萄糖感测性能^-1厘米^-2（线性范围：5-55μM）和5.6μAμM ^-1厘米^-2（线性范围：65-375μM）。我们还对单斜晶WO ₃和Pd掺杂的WO ₃进行了密度泛函理论模拟，以研究葡萄糖在WO ₃和Pd掺杂的WO ₃表面上的电荷转移和结合机理。由于掺Pd的WO _3中的葡萄糖的结合能高于裸WO ₃，因此葡萄糖的结合能更高，由于费米能级附近状态密度的增加，它变得更导电；从理论上讲，我们可以预测，与裸WO ₃相比，Pd掺杂WO ₃表现出更好的电荷转移介质，从而增强了葡萄糖感测性能，从而在质量上支持了我们的实验数据。因此，我们的实验数据和来自电子结构模拟的理论见解得出结论，掺Pd的单斜晶WO ₃是制造实时葡萄糖传感器的潜在材料。

更新日期：2018-02-19

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