mxene

Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.

MXene Database. Contains structural and bandgap data for over 4000 MXene structures.

DFT study of gas molecule adsorption (NH₃, NO₂, CO₂, H₂S) on Ti₂CO₂ monolayer, combining periodic DFT (Quantum ESPRESSO) and cluster model analysis (ORCA) to evaluate gas-sensing potential.

1D Phononic Acoustic Blackbody (PAB) Thermal Interface Architecture

DFT screening of Ti2C monolayer terminations (O/F/OH) for water-splitting photocatalysis via Quantum ESPRESSO.

MXene in 3D - interactive, offline, single-file explainer of Ti3AlC2 to Ti3C2Tx. Built with Claude + three.js.

ML prediction of MXene formation energy (Magpie features + Random Forest) validated against original Quantum ESPRESSO DFT.

Container for websites of my posters

Python-based analysis code to classify the 3D distribution of point defects from atomic-resolution STEM images of multi-layer 2D materials.