Table 2 Parameters of O2-(TM-phosphorene) adsorption systems: adsorption energy, charge transferred (C) from TM-phosphorene to the O2 molecule, and calculated bond lengths of O–O and O–TM
From: Adsorption of Transition Metals on Black Phosphorene: a First-Principles Study
Dopant | Ead (eV) | C (e) | Bond length (Å) | ||
|---|---|---|---|---|---|
(dO-O) | (dO1-TM) | (dO2-TM) | |||
Fe | 2.659 | − 0.68 | 1.38 | 1.84 | 1.84 |
Co | 1.850 | − 0.50 | 1.36 | 1.86 | 1.86 |
Ni | 0.970 | − 0.42 | 1.32 | 2.14 | 1.90 |
Cu | 0.906 | − 0.52 | 1.35 | 2.04 | 2.04 |
Ru | 2.402 | − 0.46 | 1.40 | 1.91 | 2.08 |
Rh | 1.548 | − 0.24 | 1.34 | 2.07 | 2.03 |
Pd | 0.001 | − 0.24 | 1.32 | 2.18 | 2.18 |
Ag | 0.786 | − 0.37 | 1.30 | 2.19 | 2.98 |
Os | 3.109 | − 0.53 | 1.46 | 2.04 | 1.92 |
Ir | 1.980 | − 0.25 | 1.39 | 2.00 | 2.06 |
Pt | 0.416 | − 0.19 | 1.40 | 2.05 | 2.05 |
Au | 1.029 | − 0.09 | 1.32 | 2.12 | 2.93 |