g-C3N4/WTe2 Hybrid Electrocatalyst for Efficient Hydrogen Evolution Reaction

• Recent experiments have highlighted the efficiency of nonprecious metal-based hybrid structures, such as g-C3N4/MoS2 and g-C3N4/graphene for hydrogen evolution reaction (HER). This work focuses on the interface effects of such hybrid heterostructures that could lead to the enhanced catalytic activity of g-C3N4. We have concentrated on the hybrid electrocatalysts with the architecture g-C3N4/X (X = WTe2, MoS2, and graphene), where the interface plays an important role in the overall HER. These promising candidates have been assessed using three main factors extracted from density functional theory calculations, namely: (i) the free energy of hydrogen adsorption on the catalytic site ΔGH, (ii) Schottky barrier potentials, and (iii) induced charge polarization across the interface. We have found that particularly g-C3N4/WTe2 displays a suitable combination of the investigated properties standing out as a potential electrocatalyst for efficient hydrogen evolution reaction. Furthermore, the electronic structure fingerprints controlling the HER thermodynamics have been investigated. In particular, the N–H bonds have been found to display strong s–p hybridization and, additionally, ΔGH decreases as the center of N p-band approaches the Fermi energy. This is also a relevant result in understanding HER mechanisms of organic compounds.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Energy

Electrocatalysts

Hydrogen Evolution Reaction

g-C3N4/WTe2

Fysik

Physics

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