Table 2 Descriptors, model coefficients, and responding values determined by Dirichlet–Laplace for adsorbate-modified MgO.

From: Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports

 

Descriptors

Coefficients

Au/OH-MgO

Au/H-MgO

1

\(\sqrt {\left| {\frac{{{\mathrm{EN}}_{\mathrm{P}}^{\mathrm{s}}}}{{{\mathrm{EN}}_{\mathrm{P}}^{\mathrm{m}} - {\mathrm{EN}}_{\mathrm{P}}^{\mathrm{o}}}}} \right|} \times ({\mathrm{NVal}}^{\mathrm{m}} - {\mathrm{NVal}}^{\mathrm{o}})\)

0.17

0.95

0.95

2

\(\left| {\frac{{{\mathrm{EN}}_{\mathrm{P}}^{\mathrm{s}} - {\mathrm{EN}}_{\mathrm{P}}^{\mathrm{a}}}}{{{\mathrm{EN}}_{\mathrm{P}}^{\mathrm{m}}}}} \right| \times \left| {\frac{{{\mathrm{IE}}_1^{\mathrm{m}} - {\mathrm{IE}}^{\mathrm{a}}}}{{{\mathrm{IE}}_2^{\mathrm{m}} - {\mathrm{IE}}_2^{\mathrm{o}}}}} \right|\)

−0.99

−0.22

−0.11

3

\(\left( {\frac{{{\mathrm{EN}}_{\mathrm{P}}^{\mathrm{m}} - {\mathrm{EN}}_{\mathrm{P}}^{\mathrm{s}}}}{{{\mathrm{EN}}_{\mathrm{P}}^{\mathrm{s}} - {\mathrm{EN}}_{\mathrm{P}}^{\mathrm{o}}}}} \right)^2 \times \left| {\frac{{{\mathrm{IE}}_2^{\mathrm{m}} - {\mathrm{IE}}^{\mathrm{a}}}}{{{\mathrm{IE}}_1^{\mathrm{o}} - {\mathrm{IE}}^{\mathrm{a}}}}} \right|\)

−0.03

−0.09

−2.62

4

\(\left( {\frac{{{\mathrm{EN}}_{{\mathrm{MB}}}^{\mathrm{s}}}}{{{\mathrm{EN}}_{{\mathrm{MB}}}^{\mathrm{m}} - {\mathrm{EN}}_{{\mathrm{MB}}}^{\mathrm{o}}}}} \right)^2 \times \left| {\frac{{{\mathrm{IE}}_2^{\mathrm{m}} - {\mathrm{IE}}_2^{\mathrm{s}}}}{{{\mathrm{IE}}_1^{\mathrm{m}} - {\mathrm{IE}}_1^{\mathrm{o}}}}} \right|\)

0.92

0.41

0.41

5

\(\left| {{\textstyle{{{\mathrm{IE}}_1^{\mathrm{m}} - {\mathrm{IE}}_2^{\mathrm{o}}} \over {{\mathrm{IE}}_2^{\mathrm{m}} - {\mathrm{IE}}_1^{\mathrm{s}}}}}} \right| \times \left| {{\textstyle{{{\mathrm{IE}}_2^{\mathrm{m}} - {\mathrm{IE}}_2^{\mathrm{o}}} \over {{\mathrm{IE}}_1^{\mathrm{o}} - {\mathrm{IE}}^{\mathrm{a}}}}}} \right|\)

0.0004

0.02

0.59

6

Intercept

−1.40

−1.4

−1.4

Δ(ΔEads)

–

–

−0.34

−2.18

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