Reducing the high hydrogen binding strength of vanadium carbide MXene with atomic Pt confinement for high activity toward HER

To construct an efficient electrocatalyst for HER, the high binding energy of MXene must be mitigated through electronic modulation of active sites. Here, we propose atomic Pt substitution in V2CTx MXene to modulate the electronic structure and promote catalytic activity toward HER. Pt–V2CTx exhibits high HER performance with a low overpotential of 27 mV at −10 mA cm−2 in acidic media, comparable to the commercial Pt/C catalyst. X-ray absorption spectroscopy and DFT calculations indicate that the Pt atoms are efficiently confined to the V vacancy sites of V2CTx, accompanied by a unique electronic structure. The atomic substitution of Pt with higher occupied d states at the Fermi energy of Pt and surface oxygen sites can significantly indicate an optimum hydrogen-binding free energy (∆GH*), promoting HER performance. This work introduces further prospects for developing efficient electrocatalysts by feasible electronic regulation and highly improved catalytic activity through rational atomic engineering. The Pt–V2CTx electrocatalyst reduced the high binding energy of H–O on the atomic Pt sites and V2CTx backbone [Display omitted] •The atomic institution of Pt atom by rational atomic engineering is performed.•The V vacancy sites of V2CTx MXene act as anchoring sites for immobilizing Pt atom.•Pt-V2CTx exhibits a low overpotential of 27 mV at 10 mA cm−2 comparable to Pt/C.•Atomic Pt provide the unique electronic structure with optimum H-binding energy.•Origin of active sites for enhanced catalytic activity of V2CTx was proposed.