01986nas a2200181   4500008004100000245011900041210006900160260000800229520126700237100002501504700002201529700002101551700002101572700002901593700002401622700002601646856013201672       2019                        eng d00aExperimental and density functional theory investigations of catechol sensing properties of ZnO/RGO nanocomposites0 aExperimental and density functional theory investigations of cat  cNOV3 a<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>
1 aPonnusamy, Rajeswari1 aVenkatesan, Rajiu1 aGangan, Abhijeet1 aSamal, Rutuparna1 aChakraborty, Brahmananda1 aLate, Dattatray, J.1 aRout, Chandra, Sekhar  uhttps://library.ncl.res.in/content/experimental-and-density-functional-theory-investigations-catechol-sensing-properties-znorgo02056nas a2200241   4500008004100000022001400041245014000055210006900195260000800264300001400272490000600286520118400292653003001476653002401506653001901530653002001549100002101569700002901590700001801619700002401637700002601661856012701687       2019                        eng d  a2168-048500aFacile production of mesoporous WO3-rGO hybrids for high-performance supercapacitor electrodes: an experimental and computational study0 aFacile production of mesoporous WO3rGO hybrids for highperforman  cJAN  a2350-23590 v73 a<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>10aDensity functional theory10aHydrothermal method10asupercapacitor10aWO3-rGO hybrids1 aSamal, Rutuparna1 aChakraborty, Brahmananda1 aSaxena, Manav1 aLate, Dattatray, J.1 aRout, Chandra, Sekhar  uhttps://library.ncl.res.in/content/facile-production-mesoporous-wo3-rgo-hybrids-high-performance-supercapacitor-electrodes