Triazine- and Keto-Functionalized Porous Covalent Organic Framework as a Promising Anode Material for Na-Ion Batteries: A First-Principles Study

Ball, Biswajit; Sarkar, Pranab

doi:10.1021/acs.jpcc.0c02770

Cited by 33 publications

(32 citation statements)

References 77 publications

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“…The Li atoms are adsorbed over the C x N 3 surface including the porous region with sufficient spontaneity. We have calculated the adsorption energy using the following equation, [35–38]

true E_{a d s} = ((), E_{C_{x} N_{3} + L i} - E_{C_{x} N_{3}} - n E_{L i}) / n

…”

Section: Resultsmentioning

confidence: 99%

“…We have calculated charge density differences (CDD) for Li adsorbed C x N 3 (x=10, 19) monolayers to accumulate more intuitively clear understanding on the charge transfer. The CDD has been calculated using the following equation, [12,35–38]

true Δ ρ = ρ_{C_{x} N_{3} + L i} - ρ_{C_{x} N_{3}} - ρ_{L i}

…”

Section: Resultsmentioning

confidence: 99%

“…As the cell voltage is defined as, E cell =E cathode – E anode , the material is expected to behave as anode material if it has low enough OCV (in between 0.1 to 1 Volt) whereas the cathodic performance is expected when the OCV value is high enough. To that end, the average OCV for the intercalation of Li atoms on C x N 3 monolayer is calculated considering the following charging‐discharging half reaction, [12,35–38]

true C_{x} N_{3} + x L i^{+} + x e^{-} \leftrightarrow C_{x} N_{3} L i_{x}

…”

Section: Resultsmentioning

confidence: 99%

“…As the negative free energy suggests for an exothermic and energetically favorable reaction, the positive OCV value sounds for a favorable Li adsorption over the pristine monolayers. Excluding entropy and the volume effects, the open circuit voltage (OCV) is calculated using the following equation, [12,35–38]

true O C V = \frac{E_{C_{x} N_{3}} + x E_{L i} - E_{C_{x} N_{3} + x L i}}{x e}

…”

Section: Resultsmentioning

confidence: 99%

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2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

2022

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In present day Li‐ion batteries (LIBs) is the most successful and widely used rechargeable batteries. The continuous effort is going on in finding suitable electrode material for LIBs for improved performance in terms of life‐time, storage capacity etc. Computational chemistry plays an important role in identifying suitable electrode materials through electronic structure calculation. By employing state of the art density functional theory we herein explored the electronic structure of homogeneous holey carbon nitride monolayers (CxN3, x=10,19) to understand its suitability as electrode material for rechargeable LIB. The monolayers have shown high negative adsorption energy for Li adsorption and more interestingly the band structure of monolayers reveal Dirac semimetallic character thus would exhibit high electronic conductivity. Meanwhile, monolithiation introduces metallicity in these monolayers. The calculated average open circuit voltages of the monolayers lie in the range of 0.45 to 0.09 V, which are typically observed in high performance anode materials. Moreover, these monolayers achieve ultrahigh theoretical specific capacity upto 2092.01 mAh/g and low diffusion barrier from 0.004 to 0.44 eV. Based on our computational study we suggest that, the CxN3 monolayers could be a promising anode material in search of low‐cost and high performance LIBs.

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“…The Li atoms are adsorbed over the C x N 3 surface including the porous region with sufficient spontaneity. We have calculated the adsorption energy using the following equation, [35–38]

true E_{a d s} = ((), E_{C_{x} N_{3} + L i} - E_{C_{x} N_{3}} - n E_{L i}) / n

…”

Section: Resultsmentioning

confidence: 99%

true Δ ρ = ρ_{C_{x} N_{3} + L i} - ρ_{C_{x} N_{3}} - ρ_{L i}

…”

Section: Resultsmentioning

confidence: 99%

true C_{x} N_{3} + x L i^{+} + x e^{-} \leftrightarrow C_{x} N_{3} L i_{x}

…”

Section: Resultsmentioning

confidence: 99%

true O C V = \frac{E_{C_{x} N_{3}} + x E_{L i} - E_{C_{x} N_{3} + x L i}}{x e}

…”

Section: Resultsmentioning

confidence: 99%

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2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

2022

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“…(iii) The catalytic activity of COFs can be tuned by changing the organic building blocks and the embedded transition metal atoms. (iv) The fully π-conjugated structure of COFs provides conducting channels, which assist in fast charge transport. ,− COFs as electrocatalysts for NRR are still in their infancy and there are only a few reports of COFs as electrocatalysts for NRR in the literature. ,, …”

Section: Introductionmentioning

confidence: 99%

Molybdenum Atom-Mediated Salphen-Based Covalent Organic Framework as a Promising Electrocatalyst for the Nitrogen Reduction Reaction: A First-Principles Study

2021

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The electrocatalytic nitrogen reduction reaction (NRR) has garnered significant attention from the scientific community because it is considered a simple, green, and sustainable method for ammonia (NH3) production. However, the lack of suitable electrocatalysts with high activity and selectivity prevents the large-scale production of NH3 through electrocatalytic N2 fixation. To search potential electrocatalysts for NRR, herein, using density functional theory (DFT)-based calculations, we investigated the suitability of a molybdenum atom-doped salphen-based covalent organic framework (Mo-salphenCOF) as an electrocatalyst toward NRR. Our findings suggest that Mo-salphenCOF is both thermodynamically and electrochemically stable. Mo-salphenCOF displays excellent electrocatalytic activity toward NRR with a very low limiting potential of −0.33 V vs a reverse hydrogen electrode (RHE) through the preferred distal mechanism. Mo-salphenCOF displays a low kinetic barrier of 0.42 eV at 0 V vs RHE for the least thermodynamically favored step along the most favored distal pathway. As far as the catalytic selectivity of Mo-salphenCOF is concerned, it can moderately suppress the competing hydrogen evolution reaction (HER) both at zero and NRR operating potential (−0.33 V vs RHE) with a substantial theoretical faradic efficiency (FE) of 41%. Moreover, the inclusion of an implicit solvation model showed positive results for both the activity and selectivity of our proposed electrocatalyst (Mo-salphenCOF) toward NRR. Therefore, the high stability, excellent catalytic activity, and substantial catalytic selectivity of Mo-salphenCOF make it a potential candidate as an electrocatalyst toward NRR.

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Construction of High‐Performance Anode of Potassium‐Ion Batteries by Stripping Covalent Triazine Frameworks with Molten Salt

Zhang,

Fu,

Qiu

et al. 2024

Advanced Science

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Covalent triazine frameworks (CTFs) are promising battery electrodes owing to their designable functional groups, tunable pore sizes, and exceptional stability. However, their practical use is limited because of the difficulty in establishing stable ion adsorption/desorption sites. In this study, a melt‐salt‐stripping process utilizing molten trichloro iron (FeCl3) is used to delaminate the layer‐stacked structure of fluorinated covalent triazine framework (FCTF) and generate iron‐based ion storage active sites. This process increases the interlayer spacing and uniformly deposits iron‐containing materials, enhancing electron and ion transport. The resultant melt‐FeCl3‐stripped FCTF (Fe@FCTF) shows excellent performance as a potassium ion battery with a high capacity of 447 mAh g−1 at 0.1 A g−1 and 257 mAh g−1 at 1.6 A g−1 and good cycling stability. Notably, molten‐salt stripping is also effective in improving the CTF's Na+ and Li+ storage properties. A stepwise reaction mechanism of K/Na/Li chelation with C═N functional groups is proposed and verified by in situ X‐ray diffraction testing (XRD), ex‐situ X‐ray photoelectron spectroscopy (XPS), and theoretical calculations, illustrating that pyrazines and iron coordination groups play the main roles in reacting with K+/Na+/Li+ cations. These results conclude that the Fe@FCTF is a suitable anode material for potassium‐ion batteries (PIBs), sodium‐ion batteries (SIBs), and lithium‐ion batteries (LIBs).

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Triazine- and Keto-Functionalized Porous Covalent Organic Framework as a Promising Anode Material for Na-Ion Batteries: A First-Principles Study

Cited by 33 publications

References 77 publications

2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

Molybdenum Atom-Mediated Salphen-Based Covalent Organic Framework as a Promising Electrocatalyst for the Nitrogen Reduction Reaction: A First-Principles Study

Construction of High‐Performance Anode of Potassium‐Ion Batteries by Stripping Covalent Triazine Frameworks with Molten Salt

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