DFT Electronic Structure Simulation and Adsorption of Germanium in Ordered Graphene with a Vacancy

Asadov, M. M.; Mustafaeva, S. N.; Guseinova, S. S.; Лукичев, В. Ф.

doi:10.1134/s1063739722010024

Cited by 8 publications

(2 citation statements)

References 37 publications

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“…From Table 1 , all C–C lengths for systems G (isolated graphene) and S1 (with water on the Graphene surface) were calculated as 1.42 Å whereas this bond for S3 and S4 was determined as 1.43 Å. In the past, the C–C length for the graphene unit was determined in the range of 1.34–1.49 Å 26 , 28 , 31 , 59 – 62 depending on the type of the doped atom. Namely, the C–C bond length for the Mg-doped graphene core was calculated as 1.34–1.44 Å 31 , whereas for the O-doped Graphene, the nearest C–C length was predicted as 1.49 Å 33 .…”

Section: Resultsmentioning

confidence: 99%

“…Namely, the C–C bond length for the Mg-doped graphene core was calculated as 1.34–1.44 Å 31 , whereas for the O-doped Graphene, the nearest C–C length was predicted as 1.49 Å 33 . On the other hand, this length for the isolated graphene core was mostly determined as 1.42–1.43 Å 59 . Also, the neighbor C–C bond lengths for the B, N, O, and F-doped graphene structures were estimated at 1.403, 1.416, 1.485, and 1.353 A, respectively 63 .…”

Section: Resultsmentioning

confidence: 99%

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Molecular modeling study on the water-electrode surface interaction in hydrovoltaic energy

Serdaroğlu,

Kariper,

Kariper

2023

Sci Rep

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The global energy problem caused by the decrease in fossil fuel sources, which have negative effects on human health and the environment, has made it necessary to research alternative energy sources. Renewable energy sources are more advantageous than fossil fuels because they are unlimited in quantity, do not cause great harm to the environment, are safe, and create economic value by reducing foreign dependency because they are obtained from natural resources. With nanotechnology, which enables the development of different technologies to meet energy needs, low-cost and environmentally friendly systems with high energy conversion efficiency are developed. Renewable energy production studies have focused on the development of hydrovoltaic technologies, in which electrical energy is produced by making use of the evaporation of natural water, which is the most abundant in the world. By using nanomaterials such as graphene, carbon nanoparticles, carbon nanotubes, and conductive polymers, hydrovoltaic technology provides systems with high energy conversion performance and low cost, which can directly convert the thermal energy resulting from the evaporation of water into electrical energy. The effect of the presence of water on the generation of energy via the interactions between the ion(s) and the liquid–solid surface can be enlightened by the mechanism of the hydovoltaic effect. Here, we simply try to get some tricky information underlying the hydrovoltaic effect by using DFT/B3LYP/6-311G(d, p) computations. Namely, the physicochemical and electronic properties of the graphene surface with a water molecule were investigated, and how/how much these quantities (or parameters) changed in case of the water molecule contained an equal number of charges were analyzed. In these computations, an excess of both positive charge and negative charge, and also a neutral environment was considered by using the Na+, Cl−, and NaCl salt, respectively.

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