First principles study on the potential of functionalized porous silicon to capture adverse agents to human health: The role played by the interface interactions

•Electronic structure of functionalized porous silicon showed potential as a support.•Fukui indexes gave insight into reactivity mechanisms inside functionalized porous Si.•DFT calculations showed different adhesion chemistries at (100), (001) facets of PSi.•Functionalization degree in PSi yielded intensity variations of absorption spectra.