Fig. 6: DFT calculations.
From: Addressing the quantitative conversion bottleneck in single-atom catalysis
a Differential charge density of the optimized “end-on” configuration of 3-nitrostyrene on Pt SAC at the Mo atop site, showing electron accumulation (yellow) and depletion (cyan) regions. The color scheme used: purple for Mo, yellow for S, white-grey for Pt, red for O, light-blue for N, brown for C and white-pink for H; b The -pCOHP curves for 3-nitrostyrene adsorption on Pt SAC at the Mo atop site (green: Pt-O bond; red: nearby Pt-S bond, denoted as Pt-S-adO).
