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![[Figure 2]](ui5030fig2mag.jpg)
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Figure 2
Global screening of the interaction between formaldehyde (H2CO) and the p(2×1)-(102) surface of forsterite (Mg2SiO4). (a) Top-view representation of the Mg2SiO4 (102) surface used in this work. (b) Scatter plot representation of the calculated adsorption energies (ΔEa) with respect to the DFT binding energies ( ![[\Delta E_{\rm a}^{\rm DFT}]](teximages/ui5030fi5.svg){kind=small} ) after parametric optimization. (c) Heatmap showing the interaction hotspots of formaldehyde on the surface of forsterite; colder and warmer regions depict sites hosting adsorbates with lower and higher adsorption energies, respectively, with the most stable adsorptions within the blue regions and the least stable adsorptions within the red ones. (d) Distribution of symmetrically distinct H2CO adsorptions on the forsterite surface obtained with the presented workflow. Stable configurations with lower adsorption energies are depicted in blue, while less stable adsorptions with higher adsorption energies are coloured in yellow; the global minimum found through high-throughput semi-empirical-based methods in our baseline study is depicted in red. Surface atoms are greyed out for clarity. (e) Side- and top-view representations of the global minima found using our classical-based workflow (left-hand panels) and the DFT-optimized most stable adsorption in the literature (right-hand panels). Relevant interatomic distances are shown in ångströms. |
![[Figure 2]](ui5030fig2.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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