@Investigating the Influence of Doping Graphene with Silicon and Germanium on the Adsorption of Silver (I)

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JALALI SARVESTANI MOHAMMAD REZA; AHMADI ROYA

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Journal Paper

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Journal: Journal of Water and Environmental Nanotechnology Year:2019 | Volume:4 | Issue:1 Page(s): 48-59

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Information Journal Paper

Title

@Investigating the Influence of Doping Graphene with Silicon and Germanium on the Adsorption of Silver (I)

Author(s)

JALALI SARVESTANI MOHAMMAD REZA | AHMADI ROYA | Issue Writer Certificate

Keywords

Adsorption

Ag++

Density functional theory

Graphene

Abstract

In this study, the impact of doping Graphene with silicon and germanium on the Ag+e=1&sort=1&ftyp=all&fgrp=all&fyrs=all" target="_blank">Adsorption of Ag+ + was evaluated by Density functional theory for the first time. At the outset, the structures of silver, adsorbents and their derived products at ten different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them and some important parameters such as Ag+e=1&sort=1&ftyp=all&fgrp=all&fyrs=all" target="_blank">Adsorption energy, Gibbs free energy changes, enthalpy variations, the thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap, and electrophilicity were obtained and inspected. The achieved results indicate that by doping Graphene with silicon and germanium the Ag+e=1&sort=1&ftyp=all&fgrp=all&fyrs=all" target="_blank">Adsorption process has become more spontaneous, exothermic and experimentally feasible. The influence of temperature on the Ag+e=1&sort=1&ftyp=all&fgrp=all&fyrs=all" target="_blank">Adsorption procedure was also checked out and the results indicate that 298. 15 K is the optimum temperature for the desired process at all of the evaluated configurations. The HOMO-LUMO related parameters reveal that the pure and also doped nano-adsorbents are not appropriate sensing material in the construction of conductometric sensors but they can act as an eminent neutral ion carrier in the development of a potentiometric ion selective electrode for determination of silver (I) cations.

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