fig3

Figure 3. DFT-calculated HER pathways under unstrained state and biaxial strain conditions: (A) Volmer pathway under unstrained state conditions; (B) Heyrovsky pathway under unstrained state conditions; (C) Tafel pathway under unstrained state conditions; (D) Volmer pathway under biaxial strain (0.01-0.1); (E) Heyrovsky pathway under biaxial strain (0.01-0.1); (F) Tafel pathway under biaxial strain ranging from (0.01-0.1). DFT: Density functional theory; HER: hydrogen evolution reaction.