Strain engineering of electrocatalysts for hydrogen evolution reaction

Abstract

As the key half reaction of water-splitting electrolysis, the hydrogen evolution reaction (HER) that occurs at the cathode directly determines the overall efficiency of hydrogen production. To improve the efficiency...

Enhance Hydrogen Evolution Reaction Performance via Double-Stacked Edges of Black Phosphorene

“…Moreover, the strain effect is also a significant reason for the high HER catalytic activity and is hence widely used in catalyst engineering. − To further understand the high HER performance of the above structures, we performed a calculation of the strain effect on the HER activity of the monolayer pristine BPNR and found that applying either tensile or compressive strain to this pristine BPNR will alter its HER activity, where Δ G H* decreased dramatically and reached an value of −0.1 eV after applying a 10% compressing on BPNR (Figure S8), which is consistent with trend of previous research . The bond lengths of the ZZ 1 AB , AC 0 AB , and AC 0 AD edges in Table S2 almost contracted compared with bond lengths of monolayer pristine BPNR shown in Table .…”

Tailoring Fe0 Nanoparticles via Lattice Engineering for Environmental Remediation

“…The new d orbital electrons will modulate the d-d interaction when transition-metal doping into the Fe 0 lattice (Figure b), redistributing the charge density near Fe sites . These changes trigger a shift in the position of the d-band center of Fe relative to the Fermi level, thereby affecting its reactivity. , Specifically, when the antibond orbital is further lowered and the electrons occupy more antibond orbitals, the proposed lattice-doped nFe 0 will exhibit a lower d-band center, weakening the interaction between Fe and H (i.e., lowering HER) . In the case that the removal pathway of contaminants is dominated by electron transfer, a lower HER activity implies a higher electron efficiency and selectivity for the target contaminant.…”

Dual roles of sub-nanometer NiO in alkaline hydrogen evolution reaction: breaking the Volmer limitation and optimizing d-orbital electronic configuration

“…4,5 To date, platinum (Pt) has been deemed as one of the most active HER catalysts originated from its outstanding H* adsorption capacity. [6][7][8][9] However, the scarcity of reserves and the consequent high costs keep Pt away from massive commercial applications. 10 Although many non-noble metal-based materials have been regarded to be potential HER catalysts with low prices and great electrochemical properties, their catalytic performances are still not as good as Pt-based electrocatalysts.…”