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. 2024 Sep 9;146(38):26139–26147. doi: 10.1021/jacs.4c07157

Table 1. Adsorption Energies of Carbon-Centered Primary and Secondary Radicals by DFT Calculations on Tetragonal ZrO2 Surfaces.

  Eads/eV
surface species primary radical secondary radical
pristine –0.74 –0.65
SO4 –0.69 –0.56
Zr3+–VO –2.79 –2.72
SO4 & Zr3+–VO –2.82 –2.49
Zr3+–O–W5+ –2.28 –1.99