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Updated: Sep 18, 2025

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Interfacial engineering and electronic structure modulation of two-dimensional WSe2 towards improved electrocatalytic
Hrudeswar Mohanty1, Sellappan Senthilkumar1
1Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology (VIT), Vellore, 632014, India. senthilkumar.s@vit.ac.in.
Nanoscale
|June 20, 2025
Summary
Interface engineering of tungsten diselenides (WSe2) nanosheets by tuning interlayer spacing enhances electrocatalytic hydrogen evolution reaction (HER) performance. Ammonium oxalate-modified WSe2-AOx shows superior HER activity and stability.
Area of Science:
- Materials Science
- Electrochemistry
- Nanotechnology
Background:
- Tungsten diselenides (WSe2) are promising electrocatalysts due to tunable conductivity and stability.
- Enhancing electrocatalytic properties of transition metal dichalcogenides (TMDs) is crucial for energy applications.
- Interface engineering offers a pathway to optimize TMD electrocatalytic performance.
Purpose of the Study:
- To tune the interlayer spacing of WSe2 nanosheets (NSs) for modulating electronic properties.
- To investigate the influence of interlayer spacing on the electrocatalytic hydrogen evolution reaction (HER).
- To explore interface engineering via organic inclusion compounds for enhanced WSe2 electrocatalysis.
Main Methods:
- Solvothermal synthesis of WSe2 NSs with varying interlayer spacing using organic inclusion compounds (oleyl amine, glucose, ammonium oxalate).
- Structural and morphological characterization of synthesized WSe2 NSs.
- Electrochemical evaluation of WSe2 NSs for HER in 0.5 M H2SO4, including overpotential and Tafel slope measurements.
Main Results:
- WSe2 NSs synthesized with ammonium oxalate (WSe2-AOx) exhibited the largest interlayer spacing (0.75 nm).
- WSe2-AOx demonstrated superior HER performance with a low overpotential (268 mV at 10 mA cm-2) and Tafel slope (94 mV dec-1).
- WSe2-AOx showed excellent cycling stability (1000 cycles) and long-term durability (12 h).
Conclusions:
- Largest interlayer spacing in WSe2-AOx exposes abundant catalytic sites, accelerating HER kinetics.
- Interface engineering by tuning interlayer spacing is an effective strategy to enhance WSe2 electrocatalytic activity.
- WSe2-AOx presents a highly stable and efficient catalyst for the hydrogen evolution reaction.

