Tuning orbital orientation endows molybdenum disulfide with exceptional alkaline hydrogen evolution capability

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Molybdenum disulfide (MoS2) exhibits poor performance in alkaline hydrogen evolution catalysis.
• This inefficiency stems from unfavorable water adsorption and dissociation due to unsuitable orbital orientation in MoS2.

Purpose of the Study:

• To enhance the alkaline hydrogen evolution capability of molybdenum disulfide.
• To investigate the effect of carbon-induced orbital modulation on MoS2 catalytic activity.

Main Methods:

• Preparation of carbon-doped molybdenum disulfide.
• Electrocatalytic performance testing for hydrogen evolution reaction (HER).
• Structural analysis (electronic and coordination) and theoretical calculations.

Main Results:

• Carbon-doped MoS2 achieved an overpotential of 45 mV at 10 mA cm⁻², significantly lower than pristine MoS2 (228 mV).
• This represents the highest reported alkaline HER activity for MoS2 catalysts.
• Carbon incorporation altered the electronic and coordination structures of MoS2, creating favorable empty 2p orbitals for water adsorption/dissociation.

Conclusions:

• Carbon-induced orbital modulation is an effective strategy to boost MoS2's alkaline hydrogen evolution catalysis.
• The findings provide a novel approach for designing advanced electrocatalysts for hydrogen production.