An enhanced oxygen evolution reaction on 2D CoOOH via strain engineering: an insightful view from spin state transition

Abstract

Cobalt oxyhydroxide (CoOOH) has attracted great attention in electrochemical water splitting. However, the mechanism behind its catalytic performance and how to improve its activity are still under debate. In the...

Electronic structure engineering for electrochemical water oxidation

“…Experimental and theoretical studies have suggested that creating strain in materials can successfully modulate the electronic structure. 159 Thus, introducing strain is a viable technique for altering the electronic structure and boosting the electrocatalytic activity of nanomaterials. Since electronic structure modulation is closely tied to the d-band center of a material and thus the performance in electrocatalytic processes like OER, numerous reports exist with regard to how the d-band center position relative to the Fermi level is altered under applied strain, as shown in Figure 14a and 14b.…”

Manipulating coordination geometry dependent electron coupling for high-current-density electrocatalytic water oxidation

“…2f and i) reveals that the e g /t 2g value of the Fe 3d orbital in Fe 0.53 Ni 0.47 WO 4 increases from 0.77 to 0.86 compared with that in FeWO 4 , suggesting that the distorted FeO 6 octahedral sites achieve more e g orbital occupancy 33,34 . The e g orbital of Fe 3d forms a σ antibonding orbital with the 2p orbital of the oxygen atoms in the oxygen-containing intermediate 35 . Therefore, more e g orbital occupancy means weaker adsorption of OER intermediates.…”

M4B6X6 as a New Family of High‐Efficient Electrocatalysts: The Role of Surface Reconstruction in Water Oxidization

“…Additionally, Cr 4 B 6 O 6 shows better OER activity than most of the reported catalysts from the DFT design, which is also comparable with many high-performance catalysts, such as (Fe, Ni)OOH and CoOOH (Table S4). [13,16,46] OER performance of M 4 B 6 F 6 Similarly, we chose the most stable M 4 B 6 F 6 -sym to analyze the OER performance for AEM firstly. We find that OH À can only be adsorbed on the M site of M 4 B 6 F 6 -sym (M = Mo and W) (Figure S17), while Cr 4 B 6 F 6 -sym is inert to the adsorption of OH À , which is further confirmed by the AIMD simulations at 300 K (Figure S18).…”

“…[2,7,8] Therefore, many efforts have been done to design and fabricate novel and efficient catalysts for OER, such as perovskite, [9,10] spinels, [11,12] and double oxyhydroxides. [13][14][15][16] Recently, twodimensional (2D) materials have attracted great attention due to their high surface area and rich edges, which can provide abundant active sites for catalysis, such as MXenes, [17][18][19] 2D transition metal dichalcogenides (TMDs), [20][21][22] and Metal-CÀ N materials. [23] In addition, various strategies, such as composition engineering, interlayer incorporation, strain engineering, defect engineering, doping, surface functionalization, and single-atom anchoring, have been used to improve the catalytic properties of 2D materials.…”

“…For example, functionalization greatly improved the OER and HER performances of MXenes, [18,[24][25][26] interlayer incorporation could improve the OER performance of TMDs, [27,28] and strain engineering efficiently enhanced the OER activity of CoOOH. [13] Generally, the surface sites are dominant in the catalytic process although abundant edge sites can be achieved by reducing the size of 2D materials. [21] How to improve the catalytic activity of the surface of 2D materials is still a challenge.…”