Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering

Wang, Chao; Liu, Yanyu; Yuan, Jian; Wu, Peng; Zhou, Wei

doi:10.1016/j.jechem.2019.05.007

Cited by 36 publications

(15 citation statements)

References 41 publications

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“…The Fe d ‐band center was calculated by the average energy of electronic d states projected onto the Fe atom as following:

where E F is the Fermi energy, E is the energy, and ρ ( E ) is the density of states of the Fe atom at energy E . In recent theoretical works, [ 65 , 66 , 67 , 68 ] it has been more frequently used since it is a good descriptor within the theoretical framework of the d ‐band model of surface chemisorptions.…”

Section: Methodsmentioning

confidence: 99%

Tuning Fe Spin Moment in Fe–N–C Catalysts to Climb the Activity Volcano via a Local Geometric Distortion Strategy

et al. 2022

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As the most promising alternative to platinum‐based catalysts for cathodic oxygen reduction reaction (ORR) in proton exchange membrane fuel cells, further performance enhancement of Fe–N–C catalysts is highly expected to promote their wide application. In Fe–N–C catalysts, the single Fe atom forms a square‐planar configuration with four adjacent N atoms (D4h symmetry). Breaking the D4h symmetry of the FeN4 active center provides a new route to boost the activity of Fe–N–C catalysts. Herein, for the first time, the deformation of the square‐planar coordination of FeN4 moiety achieved by introducing chalcogen oxygen groups (XO2, X = S, Se, Te) as polar functional groups in the Fe–N–C catalyst is reported. The theoretical and experimental results demonstrate that breaking the D4h symmetry of FeN4 results in the rearrangement of Fe 3d electrons and increases spin moment of Fe centers. The efficient spin state manipulation optimizes the adsorption energetics of ORR intermediates, thereby significantly promoting the intrinsic ORR activity of Fe–N–C catalysts, among which the SeO2 modified catalyst lies around the peak of the ORR volcano plot. This work provides a new strategy to tune the local coordination and thus the electronic structure of single‐atom catalysts.

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“…The Fe d ‐band center was calculated by the average energy of electronic d states projected onto the Fe atom as following:

Section: Methodsmentioning

confidence: 99%

Tuning Fe Spin Moment in Fe–N–C Catalysts to Climb the Activity Volcano via a Local Geometric Distortion Strategy

et al. 2022

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“…This makes strain a powerful tool of regulating electrocatalysis, which has resulted in a re‐evaluation of catalyst design. [ 157–163 ] Taking MoS 2 as an example, [ 69 ] strain plays a pivotal role in hydrogen adsorption. According to density functional theory calculations, at an S‐vacancy concentration of 3.2%, the hydrogen adsorption Gibbs free energy of S‐vacancy sites approaches 0 eV upon an x ‐strain of 8%.…”

Section: Strain‐assisted Electrocatalytic Her/oermentioning

confidence: 99%

Promoting Electrocatalytic Hydrogen Evolution Reaction and Oxygen Evolution Reaction by Fields: Effects of Electric Field, Magnetic Field, Strain, and Light

et al. 2020

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promising alternative to fossil fuels. Water electrolysis by renewable resourcederived electricity represents a facile and green route to produce H 2. [1-13] Generally, the key to implement high-performance water splitting is to develop economically viable, efficient, and robust electrocatalysts to lower the activation potential barriers. Thus far, researchers have devoted extensive enthusiasm to the investigation of electrocatalysts. Currently, most efforts have been taken on the search for new materials, [14-16] regulation of morphology, [17] crystallinity, [18] facet, [19] component, [20-24] defect, [25,26] matter phase, [27,28] or the compositing of various materials with synergy. [29-36] However, the performances of emerging nonnoble electrocatalysts still lag behind those of noble ones. To address this issue, researchers have turned their attention beyond the electrocatalysts themselves. Field-assisted electrocatalysis is the electrocatalytic reaction proceeded in the presence of a field. It represents a promising methodology since it exerts an additional degree of freedom to engineer an electrochemical process. Inspiringly, indisputable improvements in electrocatalytic hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) have been implemented with the assist of various fields, including electric field, magnetic field, strain, and light. For example, the electrocatalytic HER of a MoS 2 nanosheet is markedly boosted by simply exploiting a back gate voltage of 5 V. [37] Its overpotential at −100 mA cm −2 is decreased from 240 to 38 mV. In addition, enhancement of alkaline water electrolysis is achieved by applying a moderate magnetic field (≤450 mT) to an electrocatalytic anode consists of highly magnetic electrocatalysts. [38] Its current density increments are beyond 100%. Furthermore, the HER activity of β-PdH x increases monotonically as the applied strain increases from 0% to 4.5%. [39] Lastly, an approximately threefold increase in current density of Au-MoS 2 for electrocatalytic HER is realized upon the illumination of IR light. [40] These results undoubtedly elucidate that applying a field during electrocataly sis opens up great opportunities toward further improving electrocatalytic activity. Moreover, this approach provides merits of facile, dynamical, continuous, reversible, and universal control. Despite fascinating achievements, these investigations are relatively scattered. The underneath mechanisms and principles Hydrogen fuel is considered as one of the most clean renewable resources, warranting it a primary alternative to fossil fuels for future energy supplies. Electrocatalytic water splitting is an eco-friendly technique for high-purity hydrogen production. However, the sluggish dynamics of its two halfreactions, hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), are tough challenges impeding the practical application of this technology. In these years, external field-assisted HER and OER have attracted extensive research interests. Herein, the effects o...

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“…In comparison with the findings of previous studies (Table 2), the Fe-O MOF displays the small or comparable hydrogen adsorption free energy (∆G H = 0.08 eV), implying its excellent HER electrocatalytic activity. [33] 0.14-0.26 --Fe-BHT [24] -0.88 -Zn@InSe [34] 0.02 --Ir 3 (HITP) 2 [35] --0.31 Ni@PR-GDY [36] −0.05 0.29 0.38 Rh 3 (HITP) 2 [35] --0.37…”

Section: Hermentioning

confidence: 99%

Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe3(C2X)12 (X = NH, O, S)

2022

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Two-dimensional metal-organic frameworks (2D MOFs) inherently consisting of metal entities and ligands are promising single-atom catalysts (SACs) for electrocatalytic chemical reactions. Three 2D Fe-MOFs with NH, O, and S ligands were designed using density functional theory calculations, and their feasibility as SACs for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) was investigated. The NH, O, and S ligands can be used to control electronic structures and catalysis performance in 2D Fe-MOF monolayers by tuning charge redistribution. The results confirm the Sabatier principle, which states that an ideal catalyst should provide reasonable adsorption energies for all reaction species. The 2D Fe-MOF nanomaterials may render highly-efficient HER, OER, and ORR by tuning the ligands. Therefore, we believe that this study will serve as a guide for developing of 2D MOF-based SACs for water splitting, fuel cells, and metal-air batteries.

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Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering

Cited by 36 publications

References 41 publications

Tuning Fe Spin Moment in Fe–N–C Catalysts to Climb the Activity Volcano via a Local Geometric Distortion Strategy

Tuning Fe Spin Moment in Fe–N–C Catalysts to Climb the Activity Volcano via a Local Geometric Distortion Strategy

Promoting Electrocatalytic Hydrogen Evolution Reaction and Oxygen Evolution Reaction by Fields: Effects of Electric Field, Magnetic Field, Strain, and Light

Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe3(C2X)12 (X = NH, O, S)

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