“…Among other metal oxides, TiO 2 's chemical stability, low toxicity, environmentally friendly nature, and reusability, have led to its widely accepted consideration as a top leading photocatalyst [2], particularly since the seminal work by Honda and Fukushima in 1973 [3], which paved the way to photoelectrochemical materials and systems for hydrogen production through the splitting of water molecules. Since then, much effort has been focused on overcoming the TiO 2 weaknesses, such as the high electron/hole recombination rate and its optical absorption limited to the UV region, in both theoretical (mostly density functional theory, DFT) and experimental communities [4][5][6]. While several experimental research routes including doping [7][8][9], heterojunctions with other semiconductors [10], and embedding of plasmonic nanoparticles [4,11] have been pursued, DFT calculations have concentrated on surface chemistry for a number of applications and associated molecular decomposition of probe molecules such as methanol, ethanol, and water [12][13][14][15][16], which is the focus of the present article.…”