Atomic understanding of the strain-induced electrocatalysis from DFT calculation: progress and perspective

Abstract

Catalyst activity affects the reaction rate, and an increasing number of studies have shown that strain can significantly increase electrocatalytic activity. Catalysts, such as alloys and core–shell structures, can modulate...

Establishing the correlation between Rashba spin splitting and HER activity enhancement in Janus structures

“…There are various techniques, such as functionalization, doping, vacancy defects, and strain effect, that have been introduced to tune the electronic structures to achieve better catalytic activity. 68 Recently, strain engineering has become promising to enhance catalytic activity. 69 In 2022, Kim et al performed DFT calculations to study the effect of tensile strain on the HER activity of graphene.…”

Enhancing CO2 electroreduction performance through transition metal atom doping and strain engineering in γ-GeSe: a first-principles study

“…54 Simultaneously, strain engineering has proven to be an effective approach for modulating the electronic and electrochemical properties of 2D materials. [55][56][57] The impact of strain on electronic properties can modulate the binding strength between the catalyst and adsorbates, thereby adjusting catalytic performance. Numerous theoretical and experimental reports have highlighted the effects of strain on catalysts.…”

Versatile synthesis of sub-10 nm sized metal-doped MxCo3−xO4 nanoparticles and their electrocatalytic OER activity

“…28–30 We recently reported on the synthesis and OER activity of binary Co x Fe 3− x O 4 (0 < x < 1.75) 31 and ternary Co x Ni 1− x Fe 2 O 4 (0 < x < 1) 32 and CoV 2− x Fe x O 4 (0 < x < 2) 33 spinel-type nanoparticles, for which a distinct effect on the OER activity was observed, depending both on the distinct metal and the metal concentration. Theoretical studies suggest that atomic doping produces lattice strain, which affects the electronic structure of the material surface, 34 thereby increasing the electrochemical performance of M x Co 3− x O 4 nanoparticles in OER catalysis. In addition, metal doping leads to an optimization of the binding energy of intermediates adsorption during the OER, especially of *O, *OH and *OOH, respectively.…”