Oxygen Groups Enhancing the Mechanism of Nitrogen Reduction Reaction Properties on Ru- or Fe-Supported Nb<sub>2</sub>C MXene

Fang, Qiaojun; Gao, Yijing; Zhang, Wei; Sun, Fu-li; Pan, Jin-kong; Zhuang, Guilin; Deng, Shengwei; Yao, Zihao; Wang, Jianguo

doi:10.1021/acs.jpcc.1c02477

Cited by 28 publications

(19 citation statements)

References 52 publications

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“…For Ti 2 CT 2 , it had been widely reported that the functional groups prefer to be located on the top of M2 site . For Nb 2 CT 2 and Cr 2 CT 2 , the report about the position of functional groups is not uniform, which mainly debates on the functional group location on C site or M2 site by different opinions. ,− …”

Section: Resultsmentioning

confidence: 99%

Non-Negligible Role of Multifunctional MXene Hosts for Li–S Batteries: Anchoring and Electrocatalysis

et al. 2022

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Lithium−sulfur (Li−S) batteries have attracted great enthusiasm in recent years. Nevertheless, the serious shuttle effect of lithium polysulfides (Li 2 S n ), poor conductivity of S and intermediate products, and relatively slow dynamics make its commercial application face severe challenges. Here, functionalized M 2 CT 2 MXenes (M = Ti, Nb, Cr; T = bare, O, F, OH) were used as the sulfur host to build multifunctional cathodes, in which the inhibition of the shuttle effect by the anchoring effect and accelerating discharging/charging kinetics by electrocatalysis were studied via first-principles. The strong anchoring strength of M 2 CO 2 /M 2 CF 2 to Li 2 S n could effectively suppress the shuttle behavior. The anchoring ability of MXenes is a double-edged sword, and moderate anchoring strength should be considered. Compared comprehensively, Nb 2 CO 2 has a better electrocatalysis performance for the sulfur reduction reaction during discharging. It also accelerates the decomposition of Li 2 S and migration of Li + on the cathode which increases charging kinetics. The improvement in kinetics is related to the enhancement of electronic conductivities of Nb 2 CO 2 −Li 2 S n composites. In short, Nb 2 CO 2 -based multifunctional sulfur cathodes effectively suppress the shuttle effect and improve reaction kinetics. This work expands the application of the MXene family, especially providing guidelines for the utilization of Nb-based MXene in energy storage.

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Section: Resultsmentioning

confidence: 99%

Non-Negligible Role of Multifunctional MXene Hosts for Li–S Batteries: Anchoring and Electrocatalysis

et al. 2022

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“…Due to the numerous family members, it is very time-consuming and expensive to use the trial and error method to search suitable single-metal-atom dopant for various MA 2 Z 4 materials. Therefore, the discovery of ideal NORR electrocatalysts needs to be accelerated through DFT calculations. ,− …”

Section: Introductionmentioning

confidence: 99%

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

et al. 2022

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Electrochemical reduction of nitric oxide (NO) to ammonia (NH 3 ) remains a great challenge due to the difficulty of searching highly stable and active electrocatalysts. To this end, single metal atom-doped 2D MA 2 Z 4 (TM 1 /MA 2 Z 4 ) materials were systematically studied through density functional theory (DFT) calculations. Cr 1 /HfSi 2 N 4 was screened out to be the ideal candidate from 15 TM 1 /MA 2 Z 4 in the NO reduction reaction (NORR), with the lowest limiting potential of 0.11 V along the A-A-O-H pathway compared to the other nine NORR pathways. From the analysis using the molecular orbital theory, the electronic structures reveal that the surface (Z element) and sublayer (A element) atoms play a crucial role in regulating the NORR performance with different NH 2 * adsorption configurations, respectively. Our calculations provide a new design strategy of single metal atom-doped catalysts for NO electrocatalytic conversion into NH 3 .

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“…As shown in Figure b, the values of U L (NRR) – U L (HER) of the candidate catalysts are all greater than 0, indicating they all have excellent NRR selectivity, and for these three catalysts, the U L (HER) values are much higher than NRR, indicating that HER has not yet occurred when NRR occurs, which can effectively catalyze NRR, while inhibiting HER. Furthermore, we evaluated the FE of NRR according to the Boltzmann distribution (FE NRR ): normalF normalE normalN normalR normalR = 1 1 + normale − normalΔ G / k normalB T × 100 % . , Where Δ G is the difference in PDS free energy between HER and NRR, namely, U L (NRR) – U L (HER), k B is the Boltzmann constant (8.617 × 10 –5 eV/K), and T is the temperature (298.15 K). The calculation results are shown in Table .…”

Section: Resultsmentioning

confidence: 99%

Embedding Double Transition Metal Atoms in B-Modified Two-Dimensional Carbon-Rich Conjugated Frameworks for Efficient Ammonia Synthesis

Jiao

Guo

2022

Inorg. Chem.

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It is important to develop an efficient green catalyst for electrochemical nitrogen reduction under environmental conditions to replace the Haber−Bosch process with high energy consumption, limited economic scale of production, and high CO 2 emissions, but there are still some difficulties in its development and design. In this work, based on 2D CCFs, a B-modified rectangular-shaped expanded phthalocyanine bimetallic atomic catalyst is proposed. Because both the TM-d orbital and the B-sp 3 hybrid orbital can accept the lone pair and feedback electrons of N 2 , and there are significantly different valence electron distributions between the two different metals and boron, this catalyst not only keep the advantages of metal catalysts but also play the role of the B atom to further increase the polarity of nitrogen and activate N 2 . In order to evaluate the catalytic performance of this catalyst, its stability, activity, selectivity, reactivity, and other aspects are screened and analyzed by density functional theory calculation. Among them, the FeNb-BPc CCF catalyst has better N 2 adsorption capacity under ambient conditions, exhibits excellent catalytic activity through a continuous mechanism, and has a lower limiting potential of −0.24 V. We believe that this work opens a new path for the rational design of efficient N 2 reduction reaction catalysts and also provides a theoretical basis for experimental development.

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Oxygen Groups Enhancing the Mechanism of Nitrogen Reduction Reaction Properties on Ru- or Fe-Supported Nb₂C MXene

Cited by 28 publications

References 52 publications

Non-Negligible Role of Multifunctional MXene Hosts for Li–S Batteries: Anchoring and Electrocatalysis

Non-Negligible Role of Multifunctional MXene Hosts for Li–S Batteries: Anchoring and Electrocatalysis

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

Embedding Double Transition Metal Atoms in B-Modified Two-Dimensional Carbon-Rich Conjugated Frameworks for Efficient Ammonia Synthesis

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Oxygen Groups Enhancing the Mechanism of Nitrogen Reduction Reaction Properties on Ru- or Fe-Supported Nb2C MXene

Cited by 28 publications

References 52 publications

Non-Negligible Role of Multifunctional MXene Hosts for Li–S Batteries: Anchoring and Electrocatalysis

Non-Negligible Role of Multifunctional MXene Hosts for Li–S Batteries: Anchoring and Electrocatalysis

DFT Investigation of Single Metal Atom-Doped 2D MA2Z4 Materials for NO Electrocatalytic Reduction to NH3

Embedding Double Transition Metal Atoms in B-Modified Two-Dimensional Carbon-Rich Conjugated Frameworks for Efficient Ammonia Synthesis

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Product

Resources

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Oxygen Groups Enhancing the Mechanism of Nitrogen Reduction Reaction Properties on Ru- or Fe-Supported Nb₂C MXene

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃