2-dimensional materials
Characterization
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Hao-En Lai, Ray M. S. Yoo, Abdoulaye Djire, Perla B. Balbuena, “Investigation of the Vibrational Properties of 2D Titanium Nitride using DFT,” J. Phys. Chem. C, (2024).
Raman tensor analysis can be used to understand the surface chemistry of two-dimensional (2D) materials, which would enable the design of efficient MXene catalysts for electrochemical reactions. However, there are no reports of a detailed Raman tensor analysis on MXenes. In this work, we use density functional theory (DFT) Raman spectra calculations to provide insights into the surface chemistry of Ti2NTx MXene … View more
Catalysis
Denis Johnson, Hao-En Lai, Kyle Hansen, Perla B. Balbuena, and Abdoulaye Djire “Hydrogen evolution reaction mechanism on Ti3C2 MXene revealed by in situ/operando Raman spectroelectrochemistry”, Nanoscale, 14, 5068-5078, (2022).
MXenes have shown great promise as electrocatalysts for the hydrogen evolution reaction (HER), but their mechanism is still poorly understood. Currently, the benchmark Ti3C2 MXene suffers from a large overpotential. In order to reduce this overpotential, modifications must be made to the structure to increase the reaction rate of the H+/e− coupled transfer steps. These modifications heavily depend on understanding the HER mechanism… View more
Xiangye Liu, Baichang Li, Fernando A. Soto, Xufan Li, Raymond R. Unocic, Perla B. Balbuena, Avetik R. Harutyunyan, James Hone, Daniel V. Esposito, “Enhancing Hydrogen Evolution Activity of Monolayer Molybdenum Disulfide via a Molecular Proton Mediator,” ACS Catalysis, 11, 19, 12159-12169 (2021).
The configuration and local environment of active sites in transition metal dichalcogenides can significantly alter their electrocatalytic activity toward the hydrogen evolution reaction (HER). Herein, we demonstrate that the HER activity of monolayer MoS2 electrocatalysts can be enhanced through the modulation of active sites by introducing a molecular mediator that alters the coverage of adsorbed protons. Sodium dodecyl sulfate (SDS) promotes … View more