A First-Principles Analysis of Hydrogen Evolution Reaction Using an AgTe Catalyst

Using density functional theory, we studied the hydrogen evolution process (HER) in AgTe. The model systems were computed by implementing Vienna Ab initio Simulation Package. We used the projector augmented wave approach and the Perdew-Burke-Ernzerhof functional. The bulk AgTe was optimized first, and the electronic structures were then computed. Our findings reveal that the system has a bandgap of 0.35 eV. We considered three different AgTe planes – (100), (010), and (010) – to understand HER's performance (001) better. The most reactive plane was (001) for our combinations, where the Gibbs free energy difference ΔG_H ranges from -0.005 eV to 0.33 eV. As the value of ΔG_H approaches zero, the hydrogen evolution becomes more reactive. As a result, we inferred that AgTe contains active HER catalytic sites.