Activity and selectivity of N2 fixation on B doped g-C9N10: a density functional theory study

Wang, Yuelin; Pham, Thanh Ngoc; Yan, Lingling; Morikawa, Yoshitada

doi:10.1039/d2tc02041f

Cited by 3 publications

(1 citation statement)

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“…In Morikawa lab, I learned more deeply knowledge in physics and chemistry. Now, I published three papers, two of them as the first author in 2021 4) and 2022, 5) I think my research is very useful for the development of the world and for improving the environment. In doing research, I usually faced many difficulties, but the difficulties can always be solved by new methods, so we need to read more and discuss more.…”

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confidence: 99%

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Wang

2023

Vac. Surf. Sci.

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Section: My Backgroundmentioning

confidence: 99%

My Research Experiences

Wang

2023

Vac. Surf. Sci.

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2D, Metal‐Free Electrocatalysts for the Nitrogen Reduction Reaction

Liu

Tian

et al. 2022

Adv Funct Materials

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Environmentally friendly ammonia production is important for addressing the carbon emissions and substantial energy consumption that are currently associated with the chemical industry. In recent decades, many achievements are made in this area; however, low production yield, poor selectivity, and unsatisfactory Faradaic efficiency hinder large‐scale applications. 2D, metal‐free electrocatalysts stand out from other candidates because of their physical, electronic, and chemical properties. In this study, recent developments of 2D‐based electrochemical materials for converting dinitrogen into ammonia in ambient conditions are systematically reviewed. First, recent unique progress and challenges on novel 2D electrocatalysts for the nitrogen reduction reaction are summarized. Then, various synthetic strategies for electrochemical materials and the influence of these methods have on the intrinsic material performance are highlighted. Last, by comparing current engineering strategies, electrochemical tests, and computational calculations, the opportunities, critical issues, and scientific challenges for 2D nanomaterials as stable, efficient catalysts, are analyzed. On the basis of this comparison, technology solutions are provided and rational principles for future studies are proposed.

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Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti₃C₂ MXenes Electrocatalysts for Nitrogen Reduction Reaction

Meng,

Viñes,

Illas

2024

ACS Catal.

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The performance of B-containing Ti 3 C 2 MXenes as catalysts for the nitrogen reduction reaction (NRR) is scrutinized using density functional theory methods on realistic models and accounting for working conditions. The present models include substituted and adsorbed boron along with various mixed surface terminations, primarily comprising −O and −OH groups, while considering the competitive hydrogen evolution reaction (HER) as well. The results highlight that substituted and lowcoordinate adsorbed boron atoms exhibit a very high N 2 adsorption capability. For NRR, adsorbed B atoms yield lower limiting potentials, especially for surfaces with mixed −O/ −OH surface groups, where the latter participate in the reaction lowering the hydrogenation reaction energy costs. The NRR does also benefit of having B adsorbed on the surface which on moderate −OH terminated model displays the lowest limiting potential of −0.83 V, competitive to reference Ru and to HER. The insights derived from this comprehensive study provide guidance in formulating effective MXene-based electrocatalysts for NRR.

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Activity and selectivity of N₂ fixation on B doped g-C₉N₁₀: a density functional theory study

Abstract: N2 fixation driven by photocatalysis or electrocatalysis to produce ammonia in a mild condition is a promising method to replace the industrial Haber–Bosch process. Inspired by the recent studies, which...

Cited by 3 publications

References 73 publications

My Research Experiences

My Research Experiences

2D, Metal‐Free Electrocatalysts for the Nitrogen Reduction Reaction

Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti₃C₂ MXenes Electrocatalysts for Nitrogen Reduction Reaction

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Activity and selectivity of N2 fixation on B doped g-C9N10: a density functional theory study

Abstract: N2 fixation driven by photocatalysis or electrocatalysis to produce ammonia in a mild condition is a promising method to replace the industrial Haber–Bosch process. Inspired by the recent studies, which...

Cited by 3 publications

References 73 publications

My Research Experiences

My Research Experiences

2D, Metal‐Free Electrocatalysts for the Nitrogen Reduction Reaction

Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti3C2 MXenes Electrocatalysts for Nitrogen Reduction Reaction

Contact Info

Product

Resources

About

Activity and selectivity of N₂ fixation on B doped g-C₉N₁₀: a density functional theory study

Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti₃C₂ MXenes Electrocatalysts for Nitrogen Reduction Reaction