Fig. 4: DFT calculations of CO and O2 adsorption on Pt-terminated PtSe2 and Pt(111). | Nature Communications

Fig. 4: DFT calculations of CO and O2 adsorption on Pt-terminated PtSe2 and Pt(111).

From: Enhanced catalytic activity on atomically dispersed PtSe2 two-dimensional layers

Fig. 4

a The difference between CO and O2 binding energy, ΔEbind. Surface coverage diagrams of CO and O2 on b Pt-terminated PtSe2 and c Pt(111) under p(CO): p(O2) = 0.05: 0.013 (atm). Projected DOS (pDOS) diagrams and the location of ɛd, COHP, and integrated COHP (ICOHP) of d Pt-terminated PtSe2 and e Pt(111), where Ef is the Fermi energy.

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