Fig. 1: Visualization of surface models. | npj Computational Materials

Fig. 1: Visualization of surface models.

From: Unraveling the role of Fe and Ni in oxygen evolution reaction on pentlandite using three generations of computational surface models

Fig. 1: Visualization of surface models.The alternative text for this image may have been generated using AI.

The relevant adsorption sites (hollow, oct octahedral, tet tetrahedral) of M = Fe or Ni are marked. a Pristine pentlandite, top view of two topmost layers; b pristine pentlandite, side view; c 20M-O Pourbaix-covered (PC) pentlandite with oxygen adsorbates, top view of the two topmost layers and oxygen coverage; d 20M-O Pourbaix-covered (PC) pentlandite, side view; e surface-oxidized pentlandite, top view of two topmost layers; f surface-oxidized pentlandite, side view; g 2M-OH + 6M-O (sub)surface-oxidized Pourbaix-covered (SOPC) pentlandite considering both surface oxidation and surface coverage, top view of two topmost layers and coverage; h 2M-OH + 6M-O (sub)surface-oxidized Pourbaix-covered (SOPC) pentlandite, side view.

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