Department of Physics, Faculty of Science, The M. S. University of Baroda, Vadodara, 390 001, India.
Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar, 364001, India.
J Hazard Mater. 2018 Jun 5;351:337-345. doi: 10.1016/j.jhazmat.2018.03.006. Epub 2018 Mar 7.
Recently predicted and grown new single element two dimensional (2D) material borophene gathered tremendous research interest due to its structural, electronic and other properties. Using first principles based dispersion corrected density functional calculations, we have studied interaction of two toxic gases phosgene (COCl) and carbon monoxide (CO) with borophene to understand the role of borophene as biosensor and carriers in drug delivery. The sensing behaviour of borophene towards COCl and CO has been studied by calculating the binding energy and electronic density of states (DOS). The change in the band structure, DOS, charge density and work function (WF) upon adsorption of gas molecules further confirms the sensing properties of borophene towards these molecules. The binding energy for COCl and CO molecules on borophene is -0.306 eV and -0.15 eV respectively which indicates that the COCl is adsorbed more favourably than CO over borophene. The WF is enhanced by 0.193 eV and 0.051 eV after the adsorption of COCl and CO over borophene. Short recovery time of 148 ns and 37 ns for COCl and CO has been predicted. These findings show that the borophene can be used as nanosensor to detect COCl and CO.
最近预测和生长的新的单一元素二维（2D）材料硼烯由于其结构、电子和其他性质引起了极大的研究兴趣。我们使用基于第一性原理的色散修正密度泛函计算，研究了两种有毒气体光气（COCl）和一氧化碳（CO）与硼烯的相互作用，以了解硼烯作为生物传感器和药物输送载体的作用。通过计算结合能和电子态密度（DOS），研究了硼烯对 COCl 和 CO 的传感行为。吸附气体分子后能带结构、DOS、电荷密度和功函数（WF）的变化进一步证实了硼烯对这些分子的传感特性。COCl 和 CO 分子在硼烯上的结合能分别为-0.306 eV 和-0.15 eV，表明 COCl 比 CO 更有利于在硼烯上吸附。吸附 COCl 和 CO 后，硼烯的 WF 分别增强了 0.193 eV 和 0.051 eV。COCl 和 CO 的预测恢复时间分别为 148 ns 和 37 ns。这些发现表明，硼烯可用作纳米传感器来检测 COCl 和 CO。
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