Role of transport polarization in electrocatalysis: A case study of the Ni-cluster/Graphene interface

Bian, Fang; Wu, Xinge; Li, Shanshan; Qin, Gaowu; Meng, Xiangying; Wang, Yin; Yang, Hongwei

doi:10.1016/j.jmst.2021.03.035

Cited by 11 publications

(9 citation statements)

References 43 publications

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“…54−57 Similarly, the peak positions for A2 and AaAaA coincide and lie at 8. 31 and A 1 LO modes at 13.29 and 17.22 THz, respectively, along with explaining the origin of AM. 33 Moreover, it is needed to note that the peaks related to E 2 high and AM or multiphonons show significantly higher intensity in AZO-based structures than that in MZO-based structures.…”

Section: Morphological and Elementalmentioning

confidence: 91%

Vibrational Property-Driven NIR Transparency in X:ZnO (X = Mo, Al) Multilayer Transparent Electrodes for Self-Powered Flexible Optoelectronics

Barman,

Borah,

Changmai

et al. 2024

ACS Appl. Electron. Mater.

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In the direction of harnessing the benefit of untapped IR solar radiation, this work highlights the essence of developing Vis-NIR transparent conducting electrodes (TCEs) based on X:ZnO (X = Mo, Al) with embedded Al. The origin of NIR transparency is explained through a comparative study in MZO-and AZO-based frameworks, synthesized by magnetron sputtering operated at relatively low sputtering power, aiming at the application in optoelectronic devices as top-illuminating electrodes. A different type of microstructural array is proposed for obtaining better transparency in multilayered transparent conducting oxides (TCOs) with embedded metal nanostructures. The cutoff wavelength of the transparent window obtained experimentally is mainly explained by vibrational properties in terms of phonon modes derived from theoretical calculations involving first-principles density functional theory (DFT) as well as Raman studies. Also, the mechanical stability is tested and discussed based on strain delocalization. Finally, a device application of the developed TCOs is demonstrated with an emerging S-scheme heterojunction having the potential for self-powered optoelectronics, along with the mechanical flexibilities of the device and the TCE.

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Section: Morphological and Elementalmentioning

confidence: 91%

Vibrational Property-Driven NIR Transparency in X:ZnO (X = Mo, Al) Multilayer Transparent Electrodes for Self-Powered Flexible Optoelectronics

Barman,

Borah,

Changmai

et al. 2024

ACS Appl. Electron. Mater.

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“…Finally, a vacuum region of no less than 20 Å in the x -direction and y -direction was added to the transport model to screen the interactions between the periodic images of the model. We successfully applied a similar transport model in our previous study of the electronic conductance of a Ni/C interface [ 56 ].…”

Section: Computational Details and Modelsmentioning

confidence: 99%

Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations

Bian

et al. 2022

Materials

Self Cite

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The preparation of nitrogen-containing porous carbon (NCPC) materials by controlled carbonization is an exciting topic due to their high surface area and good conductivity for use in the fields of electrochemical energy storage and conversion. However, the poor controllability of amorphous porous carbon prepared by carbonization has always been a tough problem due to the unclear carbonation mechanism, which thus makes it hard to reveal the microstructure–performance relationship. To address this, here, we comprehensively employed reactive molecular dynamics (ReaxFF-MD) simulations and first-principles calculations, together with machine learning technologies, to clarify the carbonation process of polypyrrole, including the deprotonation and formation of pore structures with temperature, as well as the relationship between microstructure, conductance, and pore size. This work constructed ring expressions for PPy thermal conversion at the atomic level. It revealed the structural factors that determine the conductivity and pore size of carbonized products. More significantly, physically interpretable machine learning models were determined to quantitatively express structure factors and performance structure–activity relationships. Our study also confirmed that deprotonation preferentially occurred by desorbing the dihydrogen atom on nitrogen atoms during the carbonization of PPy. This theoretical work clearly reproduces the microstructure evolution of polypyrrole on an atomic scale that is hard to do via experimentation, thus paving a new way to the design and development of nitrogen-containing porous carbon materials with controllable morphology and performance.

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“…In our previous study, it was found that the doping of a small amount of nickel can not only make the γ′-Fe 4 N phase more stable during the nitriding process but also enhances the OER activity of the material . In addition, many researchers have focused on the combination of metal nitrides and carbon materials, which can also improve the conductivity and electron-transfer ability of catalysts and further optimize the catalytic performance of OER. − Although the above strategies can accelerate the decomposition of water to some extent, most of the methods are confined by the need for complex synthetic technology, such as transition metal doping and construction of Fe–N–C composite materials, for which the improvement of catalytic performance is still limited. − It is widely acknowledged that unique morphological structures could effectively enhance the electrocatalytic capabilities of nanomaterials. Therefore, it is of great significance to improve the activity of these materials by adjusting the structure and morphology of ferric nitride directly. − The solvent is an important parameter in the synthetic process because its properties (such as polarity and solubility) greatly affect the nucleation and growth of crystals.…”

Section: Introductionmentioning

confidence: 99%

Magnetic and Electrochemical Properties of γ′-Fe₄N Nanoparticles with Cuboidal and Rodlike Morphologies

Liu

Yang

2022

J. Phys. Chem. C

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Magnetic γ′-Fe 4 N has been considered as one of the most promising non-noble materials for the electrocatalysis of the oxygen evolution reaction (OER) due to its excellent magnetic properties, unique anti-perovskite-like structure, high chemical stability, and high intrinsic activity. Exploring environmentally friendly and efficient nitrogen sources instead of ammonia is still a huge challenge associated with obtaining pure γ′-Fe 4 N. In addition, it is widely acknowledged that the unique morphological and structural tuning of metal nitrides could effectively enhance their electrocatalytic capabilities. In this study, two kinds of magnetic γ′-Fe 4 N with different morphologies (cuboidal and rodlike) are obtained by combining facile solvent-regulated ferrous oxalate precursors with ethylenediamine-assisted thermal nitriding. The facile morphological tuning endows γ′-Fe 4 N with excellent soft magnetic properties while improving the activity toward OER. Specifically, the saturation magnetization of cuboidal γ′-Fe 4 N reaches up to 167.38 emu g −1 . In addition, compared with the RuO 2 benchmark for OER, cuboidal γ′-Fe 4 N shows more excellent OER electrocatalytic performance, showing an overpotential of 253 mV@10 mA cm −2 in 1.0 M KOH and a low Tafel slope (45 mV dec −1 ). This is of great significance for the non-ammonia synthesis of iron nitride and the development of non-noble-metal-based OER electrocatalysts.

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Role of transport polarization in electrocatalysis: A case study of the Ni-cluster/Graphene interface

Cited by 11 publications

References 43 publications

Vibrational Property-Driven NIR Transparency in X:ZnO (X = Mo, Al) Multilayer Transparent Electrodes for Self-Powered Flexible Optoelectronics

Vibrational Property-Driven NIR Transparency in X:ZnO (X = Mo, Al) Multilayer Transparent Electrodes for Self-Powered Flexible Optoelectronics

Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations

Magnetic and Electrochemical Properties of γ′-Fe₄N Nanoparticles with Cuboidal and Rodlike Morphologies

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Role of transport polarization in electrocatalysis: A case study of the Ni-cluster/Graphene interface

Cited by 11 publications

References 43 publications

Vibrational Property-Driven NIR Transparency in X:ZnO (X = Mo, Al) Multilayer Transparent Electrodes for Self-Powered Flexible Optoelectronics

Vibrational Property-Driven NIR Transparency in X:ZnO (X = Mo, Al) Multilayer Transparent Electrodes for Self-Powered Flexible Optoelectronics

Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations

Magnetic and Electrochemical Properties of γ′-Fe4N Nanoparticles with Cuboidal and Rodlike Morphologies

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Magnetic and Electrochemical Properties of γ′-Fe₄N Nanoparticles with Cuboidal and Rodlike Morphologies