Fig. 3: Results of inverse design alloy surfaces for CO2RR. | Nature Communications

Fig. 3: Results of inverse design alloy surfaces for CO2RR.

From: Inverse design of promising electrocatalysts for CO2 reduction via generative models and bird swarm algorithm

Fig. 3

a Average proportion of surfaces with |ΔECO + 0.67 | ≤ 0.15 eV measured at every ten steps of the optimization process using bird swarm algorithm (BSA) (orange), Jointly trained property predictor combined with gradient descent (JTPP-GD) (grey), particle swarm optimization (PSO) (green) and genetic algorithm (GA) (blue). b Mean surface similarity ratio in every ten steps during BSA optimization of four runs. Inset shows the number of steps rediscovering formerly reported surfaces with high CO2RR performance. c Preferences of elements across 250,000 generated surfaces, with increasing orange intensity indicating the greater quantity of element. d Predicted activity distribution for generated bimetallic alloy surfaces. The more orange the color, the lower the average of the lowest ten |ΔECO + 0.67| of surfaces. e Top composition of 250,000 generated surfaces with |ΔECO + 0.67 | ≤ 0.15 eV. The more orange the color, the more frequently this composition appears. The number on the bar represents the rank, the subfigure shows the crystal system distribution of the bulk structure of these surfaces.

Back to article page