Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production
This study demonstrates through density functional theory calculations that a tensile-strained pentagonal PdTe2 monolayer acts as a highly efficient, tunable 2D photocatalyst for sustainable solar-driven hydrogen production, achieving a 20.40% solar-to-hydrogen efficiency at neutral pH by optimally straddling water redox potentials and minimizing reaction overpotentials.