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Enhanced hydrogen evolution reaction activity of nitrogen deficient $hg-C {3}N {4}$ quantum dot by Dange, Khushboo; Roondhe, Vaishali; Shukla, Alok is a scholarly article available to read on EtoBox.

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The present study investigates the catalytic performance of a $hg-C_{3}N_{4}$ quantum dot aimed at enhancing electrochemical water splitting, using the first-principles density functional theory. The size of the considered quantum dot lies within the range reported experimentally (2nm - 4nm) [Zhou et al. ACS Nano 9, 12480 (2015)]. The nitrogen vacancies are created in the considered $hg-C_{3}N_{4}$ structure to simulate the realistic scenario, as the presence of nitrogen and carbon defects are reported in the synthesized $hg-C_{3}N_{4}$ quantum dots. First, the structural and vibrational properties are computed to ensure the stability of the nitrogen deficient $hg-C_{3}N_{4}$ quantum dots, and subsequently, their electronic and hydrogen evolution reaction (HER) properties are investigated. The calculate HER parameters, i.e., adsorption energies, Gibbs free energies, and overpotentials demonstrate that the considered $hg-C_{3}N_{4}$ quantum dot with nitrogen vacancies can be used as a moderately effective electrocatalyst for HER performance. We also considered the quantum dot to be dissolved in water and ethanol, and find that the overpotential gets drastically reduced to 16 mV for

Author

Dange, Khushboo; Roondhe, Vaishali; Shukla, Alok

Published

2024

Language

EN