@article {46266,
	title = {Experimental and density functional theory investigations of catechol sensing properties of ZnO/RGO nanocomposites},
	journal = {Applied Surface Science},
	year = {2019},
	month = {NOV},
	type = {Article},
	abstract = {<p>Catechol, an essential industrial feedstock is one of the major environmental pollutant which causes several health issues including skin irritation, eye damage and genetic defects. In this work, we have investigated the catechol sensing performance of ZnO/RGO composites for its quantitative detection. ZnO/RGO composite showed superior electron transfer kinetics, sensitivity (162.04 mu A mM cm(-2)) and lower detection limit (47 nM) than that of bare ZnO nanoparticles. Further, the change in the zeta potential towards the lower negative demonstrated the strong electrostatic interaction between ZnO-RGO and catechol where it is converted as 1, 2 Benzoquinone through redox reactions. By using state of the art of Density Functional Theory simulations, we have demonstrated the interaction of catechol molecule on various ZnO clusters and RGO supported ZnO clusters. The strong bonding between p orbital of O atom of catechol and d orbital of Zn atom and its charge transfer facilitate the oxidation of catechol molecule. In the presence of RGO, the binding energy of catechol and charge transfer increases which qualitatively infer that RGO/ZnO exhibits higher sensitivity compared to bare ZnO and in consistency with the experimental observations.</p>
},
	doi = {10.1016/j.apsusc.2019.143588},
	author = {Ponnusamy, Rajeswari and Venkatesan, Rajiu and Gangan, Abhijeet and Samal, Rutuparna and Chakraborty, Brahmananda and Late, Dattatray J. and Rout, Chandra Sekhar}
}
@article {45501,
	title = {Facile production of mesoporous WO3-rGO hybrids for high-performance supercapacitor electrodes: an experimental and computational study},
	journal = {ACS Sustainable Chemistry \& Engineering},
	volume = {7},
	year = {2019},
	month = {JAN},
	pages = {2350-2359},
	type = {Article},
	abstract = {<p>This work explored a promising supercapacitor electrode material (WO3-rGO hybrids) synthesized via a simplistic one-pot hydrothermal synthesis route. Various analytical studies (X-ray diffraction study, Raman spectroscopy, field emission scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, Brunauer-Emmett-Teller analysis) were employed in furtherance to explore the structural, morphological, compositional, and surface areal properties of the prepared materials. The enhancement in electrochemical supercapacitive properties were evaluated from pure hexagonal phase WO3 to the various hybrids, depending on the concentration of GO introduced into it, using cyclic voltammetry, galvanostatic charge/discharge, and electrochemical impedance spectroscopy. The WG-80 composite revealed the high rise in capacitance value of 801.6 F/g overcoming the individual capacitance of rGO (71.11 F/g) and WO3 (94.22 F/g) at a current density of 4 A/g with good cycling stability (75.7\%) over 5000 cycles. We have presented quantum capacitance from ab initio calculations and provided theoretical explanation from the orbital interactions.</p>},
	keywords = {Density functional theory, Hydrothermal method, supercapacitor, WO3-rGO hybrids},
	issn = {2168-0485},
	doi = {10.1021/acssuschemeng.8b05132},
	author = {Samal, Rutuparna and Chakraborty, Brahmananda and Saxena, Manav and Late, Dattatray J. and Rout, Chandra Sekhar}
}
