V-Shaped RuO₂ Nanotwin Complex Defect Facilitation of OER Reaction

Abstract

RuO2 is one of the most active catalysts for the acidic oxygen evolution reaction (OER). As a first step in understanding the mechanism for V-shaped RuO2 nanotwin facilitation of the OER reaction, the relaxed atomic configuration and detailed partial density of states are determined using density-functional theory and are shown to dictate an upward shift of d- and p-band centers. The RuO2 101-nanotwin grain boundary (101-TGB), as the first ∑101 V-shaped structure constructed, reduces the distance between kinked Ru and its surrounding O atoms, which enhances p–d hybridization. The special structure properly regulates the value of ΔG *O–ΔG *OH and charge-transfer energy. In addition, with the introduction of transition-metal and oxygen vacancies, the degree of nanotwin dislocation increases, exhibiting positive effects on the improvement of surface catalytic activity. Regulating the synergistic effect of nanotwins and transition metals can thus be crucial in assisting the exploration of new, multiple, and excellent RuO2-based nanocatalyst materials.

Advances and insights in amorphous electrocatalyst towards water splitting

“…The noble metals Ir/Ru are used as benchmark catalysts in electrolytic water separation technology. However, the high voltage required for OER and the slow kinetics hinders new catalyst development [139][140][141][142]. The unique structure and various anisotropies of amorphous materials provide new directions in the search for stable and efficient catalysts [143][144][145][146].…”

Rapid Defect Engineering in FeCoNi/FeAl2O4 Hybrid for Enhanced Oxygen Evolution Catalysis: A Pathway to High‐Performance Electrocatalysts

“…[23] Notwithstanding, the impact of planar defects on the OER activity is rarely studied due to its complexity. [24] Furthermore, to date, constructing defects in these electrocatalysts has been primarily produced via crystal growth or postprocessing (e.g., heat treatment and plasma etching), which have several drawbacks including being time consumption, complex and generating safety concerns. However, precisely controllable defect generation remains a challenge for these strategies, which impedes a deep understanding of the relationship between the available defects and catalytic properties, as well as the relevant electrocatalytic mechanisms.…”

Rapid Defect Engineering in FeCoNi/FeAl2O4 Hybrid for Enhanced Oxygen Evolution Catalysis: A Pathway to High‐Performance Electrocatalysts

“…[23] Notwithstanding, the impact of planar defects on the OER activity is rarely studied due to its complexity. [24] Furthermore, to date, constructing defects in these electrocatalysts has been primarily produced via crystal growth or postprocessing (e.g., heat treatment and plasma etching), which have several drawbacks including being time consumption, complex and generating safety concerns. However, precisely controllable defect generation remains a challenge for these strategies, which impedes a deep understanding of the relationship between the available defects and catalytic properties, as well as the relevant electrocatalytic mechanisms.…”

“…fabricated PtNiNb nanosheets with a Turing structure and observed the synergistic effect of a high‐density of nanotwins and lattice strain on accelerating water dissociation and optimizing electronic structure [23] . Notwithstanding, the impact of planar defects on the OER activity is rarely studied due to its complexity [24] . Furthermore, to date, constructing defects in these electrocatalysts has been primarily produced via crystal growth or post‐processing (e.g., heat treatment and plasma etching), which have several drawbacks including being time consumption, complex and generating safety concerns.…”