Adsorption energy and adsorption distance of different atomic species over the most stable surface of several metallic substrates at 25%, 50% and 100% coverages. Empty squares (or with 0 value) indicates when the atomic adsorption is not stable. Bond order and other analyses are also reported as figures.
The detailed description of the performed calculations can be find here [96].
Adsorption energy (eV)
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | -7.80 | -9.52 | -6.52 | -4.47 | -8.61 | -9.07 | -7.40 | -7.81 |
| Cr | -6.57 | -7.07 | -2.83 | -2.65 | -4.78 | -4.50 | -5.47 | -5.07 |
| Mo | -5.97 | -7.69 | -5.21 | -2.92 | -6.94 | -7.51 | -5.62 | -6.16 |
| Fe | -6.47 | -8.25 | -5.32 | -3.29 | -6.94 | -7.03 | -5.76 | -6.14 |
| Ir | -6.02 | -6.84 | -3.28 | -2.64 | -5.03 | -4.92 | -5.36 | -5.19 |
| Ni | -5.64 | -6.86 | -4.26 | -2.89 | -4.75 | -5.86 | -4.47 | -5.30 |
| Ti | -5.75 | -8.02 | -6.66 | -3.46 | -8.06 | -9.04 | -5.62 | -6.63 |
| Pt | -6.57 | -7.07 | -2.83 | -2.65 | -4.78 | -4.50 | -5.47 | -5.08 |
| Cu | -4.61 | -5.43 | -4.61 | -2.98 | -4.27 | -5.22 | -4.16 | -4.79 |
| Al | -4.19 | -6.25 | -5.09 | -2.04 | -6.49 | -7.72 | -4.31 | -5.07 |
| Ag | -3.29 | -3.43 | -3.82 | -1.92 | -2.07 | -3.62 | -2.72 | -3.53 |
| Au | -4.54 | -4.45 | -2.82 | -2.20 | -0.91 | -3.27 | -3.44 | -3.44 |
| Mg | -3.15 | 0.00 | -6.10 | -2.34 | 0.00 | -7.40 | -3.63 | -5.18 |
| Zn | -2.60 | -3.72 | -3.96 | -1.67 | -3.21 | -4.74 | -2.51 | -3.50 |
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | -5.73 | -7.37 | -5.48 | -3.77 | -7.62 | -7.86 | -5.00 | -4.91 |
| Cr | -5.22 | -5.80 | -2.86 | -2.71 | -4.45 | -3.88 | -4.06 | -3.11 |
| Mo | -4.73 | -6.47 | -4.95 | -2.99 | -6.69 | -6.99 | -4.12 | -4.10 |
| Fe | -4.87 | -6.70 | -4.64 | -3.19 | -6.04 | -6.01 | -3.36 | -3.06 |
| Ir | -4.83 | -5.84 | -3.29 | -2.64 | -4.89 | -4.47 | -3.88 | -3.26 |
| Ni | -4.08 | -5.16 | -3.62 | -2.95 | -5.03 | -4.80 | -3.03 | -2.54 |
| Ti | -4.36 | -6.96 | -6.43 | -3.43 | -7.78 | -8.51 | -4.49 | -5.06 |
| Pt | -5.22 | -5.79 | -2.86 | -2.71 | -4.45 | -3.88 | -4.06 | -3.11 |
| Cu | -2.66 | -3.37 | -3.48 | -2.41 | -3.27 | -3.67 | -2.12 | -1.98 |
| Al | -3.02 | -4.97 | -5.13 | -2.03 | -6.37 | -7.54 | -3.23 | -3.28 |
| Ag | -2.29 | -2.64 | -3.45 | -2.06 | -1.87 | -2.91 | -2.25 | -2.22 |
| Au | -3.74 | -3.77 | -2.59 | -2.17 | -1.57 | -2.72 | -2.59 | -1.89 |
| Mg | -2.41 | 0.00 | -6.00 | -2.38 | 0.00 | -7.39 | -3.46 | -4.11 |
| Zn | -1.98 | -2.81 | -3.67 | -1.63 | -3.06 | -4.24 | -1.48 | -1.58 |
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | -3.77 | -5.64 | -4.82 | -3.44 | -6.86 | -6.95 | -2.92 | -3.11 |
| Cr | -3.15 | -3.96 | -2.01 | -2.74 | -3.94 | -2.83 | -1.91 | -1.16 |
| Mo | -3.35 | -5.20 | -4.61 | -3.05 | -6.30 | -6.37 | -2.45 | -2.66 |
| Fe | -2.88 | -4.50 | -3.98 | -3.16 | -5.29 | -4.94 | -1.81 | -1.40 |
| Ir | -3.13 | -4.03 | -2.37 | -2.66 | -4.53 | -3.52 | -1.89 | -1.23 |
| Ni | -2.37 | -2.93 | -2.81 | -3.05 | -3.82 | -3.38 | -1.41 | -0.80 |
| Ti | -2.93 | -5.40 | -6.17 | -3.45 | -8.76 | -7.89 | -2.63 | -3.42 |
| Pt | -3.15 | -3.96 | -2.00 | -2.75 | -3.94 | -2.83 | -1.90 | -1.16 |
| Cu | -1.48 | -1.85 | -2.61 | -2.49 | -2.29 | -2.29 | -0.86 | -0.48 |
| Al | -1.85 | -3.33 | -4.81 | -2.04 | -7.40 | -7.45 | -1.31 | -1.67 |
| Ag | -1.31 | -1.80 | -2.68 | -2.11 | -2.28 | -1.89 | -1.05 | -0.98 |
| Au | -1.63 | -2.29 | -2.01 | -2.10 | -2.71 | -1.55 | -0.93 | -0.55 |
| Mg | -1.65 | -2.83 | -6.15 | -2.48 | 0.00 | 0.00 | -2.00 | -2.80 |
| Zn | -0.80 | -1.34 | -3.11 | -1.64 | -1.90 | -2.60 | -0.22 | -0.23 |
Adsorption distance (Å)
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | 1.22 | 1.10 | 1.55 | 1.09 | 1.15 | 1.22 | 1.72 | 1.71 |
| Cr | 1.18 | 1.00 | 1.38 | 1.04 | 0.99 | 1.12 | 1.63 | 1.63 |
| Mo | 1.22 | 1.07 | 1.50 | 1.10 | 1.12 | 1.19 | 1.69 | 1.70 |
| Fe | 0.87 | 0.49 | 1.40 | 0.94 | 0.52 | 1.08 | 1.48 | 1.50 |
| Ir | 1.22 | 1.07 | 1.73 | 1.02 | 1.11 | 1.24 | 1.69 | 1.67 |
| Ni | 1.13 | 1.00 | 1.46 | 0.91 | 1.01 | 1.13 | 1.56 | 1.56 |
| Ti | 1.25 | 0.88 | 1.36 | 1.09 | 0.79 | 0.97 | 1.78 | 1.78 |
| Pt | 1.09 | 0.96 | 1.70 | 0.89 | 1.06 | 1.22 | 1.58 | 1.58 |
| Cu | 1.14 | 1.01 | 1.50 | 0.90 | 1.03 | 1.14 | 1.57 | 1.63 |
| Al | 1.17 | 0.91 | 1.19 | 0.92 | 0.78 | 0.81 | 1.65 | 1.62 |
| Ag | 1.11 | 1.04 | 1.58 | 0.92 | 1.11 | 1.24 | 1.65 | 1.72 |
| Au | 1.06 | 1.07 | 1.75 | 0.83 | 1.12 | 1.25 | 1.64 | 1.72 |
| Mg | 1.04 | 0.00 | 0.90 | 0.85 | 0.00 | 0.69 | 1.61 | 1.59 |
| Zn | 1.49 | 1.21 | 1.56 | 1.03 | 1.18 | 1.21 | 1.84 | 1.82 |
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | 1.31 | 1.18 | 1.52 | 1.10 | 1.10 | 1.19 | 1.81 | 1.71 |
| Cr | 1.26 | 1.09 | 1.34 | 1.03 | 1.01 | 1.09 | 1.75 | 1.70 |
| Mo | 1.30 | 1.14 | 1.48 | 1.09 | 1.07 | 1.17 | 1.80 | 1.71 |
| Fe | 0.68 | 0.30 | 1.36 | 0.90 | 0.95 | 1.04 | 1.65 | 1.59 |
| Ir | 1.24 | 1.12 | 1.97 | 1.02 | 1.17 | 1.27 | 1.73 | 1.69 |
| Ni | 1.19 | 1.06 | 1.40 | 0.90 | 1.04 | 1.08 | 1.66 | 1.64 |
| Ti | 1.28 | 0.88 | 1.29 | 1.07 | 0.78 | 0.99 | 1.86 | 1.72 |
| Pt | 1.13 | 1.06 | 1.99 | 0.90 | 1.11 | 1.18 | 1.64 | 1.63 |
| Cu | 1.31 | 1.14 | 1.41 | 0.89 | 1.04 | 1.09 | 1.78 | 1.76 |
| Al | 1.26 | 0.89 | 1.62 | 0.95 | 0.59 | 0.75 | 1.72 | 1.58 |
| Ag | 1.28 | 1.11 | 1.51 | 0.88 | 1.08 | 1.20 | 1.83 | 1.82 |
| Au | 0.56 | 0.85 | 1.66 | 0.84 | 1.08 | 1.07 | 1.50 | 1.81 |
| Mg | 1.11 | 0.00 | 0.89 | 0.85 | 0.00 | 0.44 | 1.70 | 1.53 |
| Zn | 0.82 | 0.93 | 1.42 | 1.03 | 0.98 | 0.90 | 1.78 | 1.87 |
| Elem | B | C | F | H | N | O | P | S |
|---|---|---|---|---|---|---|---|---|
| W | 1.41 | 1.06 | 1.56 | 1.10 | 1.08 | 1.21 | 1.94 | 1.69 |
| Cr | 1.34 | 1.00 | 1.36 | 1.01 | 0.97 | 1.10 | 1.89 | 1.66 |
| Mo | 1.36 | 1.03 | 1.50 | 1.08 | 1.02 | 1.18 | 1.92 | 1.68 |
| Fe | 1.17 | 0.85 | 1.34 | 0.88 | 0.86 | 1.03 | 1.82 | 1.61 |
| Ir | 1.31 | 1.22 | 1.69 | 1.04 | 1.25 | 1.27 | 1.84 | 1.84 |
| Ni | 1.38 | 1.16 | 1.36 | 0.86 | 1.11 | 1.11 | 1.80 | 1.75 |
| Ti | 1.50 | 0.86 | 1.26 | 1.02 | 0.75 | 0.87 | 2.02 | 1.67 |
| Pt | 1.16 | 1.11 | 1.65 | 0.91 | 1.16 | 1.24 | 1.82 | 1.84 |
| Cu | 1.53 | 1.39 | 1.35 | 0.84 | 1.21 | 1.21 | 2.01 | 2.05 |
| Al | 1.50 | 1.08 | 1.26 | 1.02 | 0.26 | 0.72 | 1.93 | 1.62 |
| Ag | 1.51 | 1.37 | 1.46 | 0.81 | 1.22 | 1.34 | 2.08 | 2.13 |
| Au | 1.37 | 1.30 | 1.61 | 0.87 | 1.24 | 1.42 | 2.07 | 2.20 |
| Mg | 1.58 | 1.10 | 0.92 | 0.84 | 0.00 | 0.00 | 1.87 | 1.53 |
| Zn | 1.86 | 1.59 | 1.35 | 1.06 | 1.34 | 1.15 | 2.34 | 2.71 |
Panel A: Maximum absolute value of the Adsorption Energy (Eads) for each substrate considered with respect to the coverage. The adatom for which the Maximum Adsorption Energy is obtained is specified in the label above the data-point.
Panel B: Minimum absolute value of Eads for each substrate considered with respect to the coverage. The adatom for which the Minimum Adsorption Energy is obtained is specified in the label above the data-point.
Panel C: Average difference in Adsorption Energy between different coverage for all the adatoms considered.
Panel D: Average change in distance from the substrate between different coverage for all the adatoms considered.
Panel E: Average change in Bond Order between adatoms considering different coverage.
Panel F: Average change in Bond Order between adatoms and the substrate considering different coverage.
