to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...

hydrogen is an unusual substance in that its molecule exists in two forms, known as ortho and para, with markedly different properties. energy level of the ortho molecule is higher than para, therefore, the latter is employed for industrial purposes. consequently, for a high  conversion of  ortho to para hydrogen a catalyst reactor must be employed.  therefore, one of  the main objectives of th...

dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

hydrogen as an ideal energy carrier can play a very important role in future energy systems for hydro-gen production can be used a variety of technologies and sources. one of the most promising methods for large-scale hydrogen production is thermo-chemical water decomposition using heat energy from nuclear, solar and other sources. the water splitting thermo-chemicals cycles are processes where...

DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...