Heatmap from Scientific Research

Adsorption prediction results of single N or O atoms on TaPd catalyst surfaces compared with DFT calculation results. Top: the catalyst surface. Middle: the probability distribution of adsorbate molecules on the corresponding catalyst surfaces on log scale. Bottom: the interaction energies between the adsorbate molecule and the catalyst calculated using DFT methods. The adsorption sites and predicted probabilities are highly consistent with the energy landscape obtained by DFT.

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