Fig. 6: DFT calculations for the prediction of alkaline HER activity on AlP-MoO2@Mo2C catalyst model. | Nature Communications

Fig. 6: DFT calculations for the prediction of alkaline HER activity on AlP-MoO2@Mo2C catalyst model.

From: Termination-acidity tailoring of molybdenum carbides for alkaline hydrogen evolution reaction

Fig. 6: DFT calculations for the prediction of alkaline HER activity on AlP-MoO2@Mo2C catalyst model.

a The established theoretical models of bare Mo2C, MoO2@Mo2C, and AlP-MoO2@Mo2C. ELF and Bader charge calculations on b AlP-MoO2@Mo2C and c MoO2@Mo2C models, where the yellow bubbles indicate the charge localization. The calculated free energy diagrams for d water adsorption and dissociation, and e hydrogen desorption step on bare Mo2C, MoO2@Mo2C, and AlP-MoO2@Mo2C models. f The schematically illustration of the desired H* atom tuned by neighboring Brønsted acid sites and g the corresponding calculated free energy diagrams. Panels a, b, c, and f are created by VESTA and VMD software63,64.

Back to article page