Fig. 4: DFT calculations and enzyme catalytic mechanism.
From: Intermetallics triggering pyroptosis and disulfidptosis in cancer cells promote anti-tumor immunity
a Polyhedral view of the optimized structure of Pd2Sn. The red and purple balls represent the Pd and Sn atoms. b Density of states of Pd2Sn. c Optimized structural models of Pd2Sn with different crystal facets and d the corresponding electron density mapping images (the effective charges were obtained by the Bader analysis program). e–g Calculated potential profile averaged on the plane perpendicular to the c-axis of Pd2Sn with different crystal facets. h The reaction pathways and i, j the corresponding energy profiles for the POD- and CAT-mimic activities on Pd sites of Pd2Sn with different crystal facets. Source data are provided as a Source Data file (arb. units arbitrary units).
