Design of Dual-Modified MoS₂ with Nanoporous Ni and Graphene as Efficient Catalysts for the Hydrogen Evolution Reaction

Abstract

Molybdenum disulfide (MoS2), a two-dimensional layered material, has attracted ever-growing interest as one of the most promising non-noble-metal electrocatalysts for the hydrogen evolution reaction (HER). However, its catalytic efficiency is far from that of the best-performing Pt-based catalysts due to insufficient active sites and poor conductivity. Herein, density functional theory (DFT) simulations indicate that the catalytic activity of MoS2 could be improved through synergistic effects between the graphene substrate and Ni atom adsorption. Following this result, we designed and synthesized dual-modified MoS2 nanosheets with nanoporous Ni and reduced graphite oxide, which show a low onset potential (85 mV), a small Tafel slope (71.3 mV dec–1), and a high cycling stability as HER catalysts. Both the DFT and experimental results demonstrate that the above superior performances are derived from a large number of edge active sites and fast electron transport. This study provides a comprehensive understanding of the HER activity of MoS2 and also a new strategy to design high-performance HER catalysts aided by DFT simulations.

Monolayer triphosphates MP3 (M = Sn, Ge) with excellent basal catalytic activity for hydrogen evolution reaction

“…For a complete HER process, the first step is the hydrogen adsorption (Volmer reaction), and then followed by either a Heyrovsky (H* + H 3 O + + e -→ H 2 + H 2 O) or Tafel (H* + H* → H 2 ) reaction. 56,57 A weak H bonding strength leads to a low Volmer reaction rate, whereas a strong bonding strength may result in a sluggish Heyrovsky or Tafel reaction kinetics. To better understand the reaction mechanism of HER on the GeP 3 and SnP 3 monolayers, both Heyrovsky and Tafel reactions are evaluated.…”

Stimulated Electrocatalytic Hydrogen Evolution Activity of MOF‐Derived MoS2 Basal Domains via Charge Injection through Surface Functionalization and Heteroatom Doping

“…[15][16][17][18][19] By breaking the periodicity in MoS 2 crystal and reconfiguring it with alien atoms, it is possible to create localized electronic density on host atoms, hence altering the energy barriers for the reaction. [15][16][17][18][19] By breaking the periodicity in MoS 2 crystal and reconfiguring it with alien atoms, it is possible to create localized electronic density on host atoms, hence altering the energy barriers for the reaction.…”

N‐doped Carbon‐coated Metal Sulfides/Phosphides Derived from Protic Salts for Oxygen Evolution Reaction

“…The Nyquist plots in Figure C reveals that the charge transfer resistance ( R ct ) values are in the order of Ni−MoS 2 /NC (2.04 Ω)<CoMo 2 S 4 /NC (17.19 Ω)<Mo 3 S 4 /NC (19.9 Ω), indicating a faster kinetic performance in the Ni−MoS 2 /NC. This is possibly due to the synergistic effect between bimetallic active centers of Ni and MoS 2 that led to enhanced charge transport capability and more efficient kinetics ,…”

“…This is possibly due to the synergistic effect between bimetallic active centers of Ni and MoS 2 that led to enhanced charge transport capability and more efficient kinetics. [43,44] Besides, LSV polarization curves at the initial cycle and after 1000 cycles of CV scanning were measured to evaluate the electrochemical stability ( Figure 4D). There is negligible performance degradation at NiÀ MoS 2 /NC, as compared to the serious fade at commercial RuO 2 catalyst in the same condition.…”