Surface interactions and radical generation in TCD decomposition: a DFT approach

The calculations used the Perdew-Burke-Ernzerhof PBE exchange-correlation functional with split-valence polarization (SVP) and triple-zeta valence polarization (TZVP) basis sets, combined with the resolution of identity (RI) method to accelerate four-center electron repulsion integrals. The PBE results were benchmarked with the hybrid meta-GGA functional M06-2X. Dispersion correction D3 was applied throughout. All computations were performed using the Turbomole program.