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. 2015 Oct 23;6:8696. doi: 10.1038/ncomms9696

Table 1. Adsorption energy (ΔE ads) for the three different adsorption configurations of O2 on {001}-TiO2 and {001}-TiO2−x .

System Esurf (eV) Ereact (eV) Esystem (eV) ΔEads (eV)
{001}-TiO2−x −20,794.63 −857.85 −21,654.76 2.28
{001}-TiO2 −21,226.38 −857.85 −22,085.26 1.03