Doping single transition metal atom into PtTe sheet for catalyzing nitrogen reduction and hydrogen evolution reactions

We systematically explored the catalytic performance of a novel two dimensional material PtTe sheet for nitrogen reduction reaction (NRR) and hydrogen evolution reaction (HER) by using first-principles calculation. Although pristine PtTe shows poor NRR and HER activity, doping transition metal (TM) atoms into the lattice could effectively enhance the catalytic performance. Calculations show that four TM doped structures, including W-Pt₁₈Te₁₇, Ru-Pt₁₈Te₁₇, Mo-Pt₁₈Te₁₇, and Cr-Pt₁₈Te₁₇, are promising NRR catalysts on the prerequisite of whose HER activities are effectively suppressed. Moreover, the HER performance of the PtTe sheet could also be significantly improved with introduced TM atoms. In particular, Cu, Cr, Co, Ni, Mo, Rh, Ru, and Tc atoms supported by the PtTe sheet with Te-vacancy are promising HER electrocatalysts. The improved HER performance is attributed to the reduced adsorption free energy of the H atom. Both the doped TM atoms and the adjacent Pt atoms are effective active sites. Among all considered structures, Mo-, Cr-, and Ru-Pt₁₈Te₁₇ sheets boost catalytic activity for both NRR and HER. This study provides new design strategies to enhance the catalytic performance of the PtTe sheet for the NRR/HER.