Anchor single atom in h-BN assist NO synthesis NH3: a computational view

He, Chaozheng; Zhang, Yaxing; Wang, Jia; Fu, Ling

doi:10.1007/s12598-022-02059-1

Cited by 30 publications

(12 citation statements)

References 60 publications

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“…As displayed in Figure 8 b, Δ G NO* (−2.83 eV) is much lower than Δ G H* (0.73 eV), indicating that the active sites in the defective Janus WSSe monolayer will be preferentially occupied by *NO. According to the previous method used to judge the selectivity between HER and NORR [ 50 ], we could draw a conclusion that, NORR is highly preferred over HER.…”

Section: Resultsmentioning

confidence: 99%

Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH3 on Janus WSSe Monolayer

Tang

Zhang

et al. 2023

Molecules

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The NO reduction reaction (NORR) toward NH3 is simultaneously emerging for both detrimental NO elimination and valuable NH3 synthesis. An efficient NORR generally requires a high degree of activation of the NO gas molecule from the catalyst, which calls for a powerful chemisorption. In this work, by means of first-principles calculations, we discovered that the NO gas molecule over the Janus WSSe monolayer might undergo a physical-to-chemical adsorption transition when Se vacancy is introduced. If the Se vacancy is able to work as the optimum adsorption site, then the interface’s transferred electron amounts are considerably increased, resulting in a clear electronic orbital hybridization between the adsorbate and substrate, promising excellent activity and selectivity for NORR. Additionally, the NN bond coupling and *N diffusion of NO molecules can be effectively suppressed by the confined space of Se vacancy defects, which enables the active site to have the superior NORR selectivity in the NH3 synthesis. Moreover, the photocatalytic NO-to-NH3 reaction is able to occur spontaneously under the potentials solely supplied by the photo-generated electrons. Our findings uncover a promising approach to derive high-efficiency photocatalysts for NO-to-NH3 conversion.

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Section: Resultsmentioning

confidence: 99%

Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH3 on Janus WSSe Monolayer

Tang

Zhang

et al. 2023

Molecules

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“…Ammonia (NH 3 ), as the main component of nitrogen fertilizer and the basic raw material of industrial chemicals, plays a vital role in the global nitrogen cycle. − There is no denying that the Haber–Bosch process is a milestone in industrial NH 3 production. However, the process of reacting inert nitrogen (N 2 ) and hydrogen (H 2 ) to produce NH 3 under high temperature and pressure is an energy-intensive synthesis method that generates significant energy consumption while also releasing large amounts of greenhouse gases. ,− Electrocatalytic nitrate (NO 3 – ) production of NH 3 can be an excellent method to solve the above problems, which is one of the candidates to replace the Haber–Bosch process in the future.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Metal–Support Interfacial Interaction of Pd@FeNi-CoO Composites for Efficient Nitrate Reduction to Ammonia

Fu,

Chen,

Huang

et al. 2023

ACS Sustainable Chem. Eng.

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Electrochemical nitrate (NO 3 − ) production of ammonia (NH 3 ) is not only a green and efficient NH 3 production strategy but also can solve the environmental problem of NO 3 − excess at the same time, however, there is still a lack of efficient and sensitive electrocatalysts for electrocatalytic NO 3 − reduction reaction (NO 3 RR). Herein, for the first time, Pd nanoparticles on Fe-and Ni-doped CoO nanosheets (Pd@FeNi-CoO) composites with enhanced metal−support interfacial interaction were designed as efficient electrocatalysts for NO 3 RR. Pd@FeNi-CoO composites exhibit a high NH 3 yield rate of 20.26 mg h −1 mg −1 cat. at −0.8 V versus reversible hydrogen electrode (RHE), outperforming the Pd/FeNi-CoO composites (6.23 mg h −1 mg −1 cat. ) and FeNi-CoO nanosheets (4.83 mg h −1 mg −1 cat. ).

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“…Ammonia is one of the most produced bulk chemicals with annual production above 150 million metric tons, almost all of which is produced industrially from N 2 in the atmosphere and fossil‐derived H 2 via the Haber–Bosch technology [1,2] . However, the ultra‐high temperature (300–500 °C) and extreme pressure (above 200 bar) involved in the Haber process to break the nitrogen‐nitrogen triple bond consume 1–2 % of the global total energy production and account for 1.4 % of the world‘s total carbon dioxide emissions [3–6] . Developing alternative and sustainable N 2 reduction technologies is imminent [7–10] .…”

Section: Introductionmentioning

confidence: 99%

Extending Ring‐Chain Coupling Empirical Law to Lithium‐Mediated Electrochemical Ammonia Synthesis

Li,

Wang,

et al. 2023

Angew Chem Int Ed

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With its efficient nitrogen fixation kinetics, electrochemical lithium‐mediated nitrogen reduction reaction (LMNRR) holds promise for replacing Haber–Bosch process and realizing sustainable and green ammonia production. However, the general interface problem in lithium electrochemistry seriously impedes the further enhancement of LMNRR performance. Inspired by the development history of lithium battery electrolytes, here, we extend the ring‐chain solvents coupling law to LMNRR system to rationally optimize the interface during the reaction process, achieving nearly a two‐fold Faradaic efficiency up to 54.78±1.60 %. Systematic theoretical simulations and experimental analysis jointly decipher that the anion‐rich Li+ solvation structure derived from ring tetrahydrofuran coupling with chain ether successfully suppresses the excessive passivation of electrolyte decomposition at the reaction interface, thus promoting the mass transfer of active species and enhancing the nitrogen fixation kinetics. This work offers a progressive insight into the electrolyte design of LMNRR system.

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Anchor single atom in h-BN assist NO synthesis NH3: a computational view

Cited by 30 publications

References 60 publications

Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH3 on Janus WSSe Monolayer

Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH3 on Janus WSSe Monolayer

Enhanced Metal–Support Interfacial Interaction of Pd@FeNi-CoO Composites for Efficient Nitrate Reduction to Ammonia

Extending Ring‐Chain Coupling Empirical Law to Lithium‐Mediated Electrochemical Ammonia Synthesis

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