Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge‐assisted hydrogen bonded, and π–π interactions

Sharma, Bhaskar; Srivastava, H. K.; Gayatri, G.; Sastry, G. Narahari

doi:10.1002/jcc.23827

Cited by 27 publications

(20 citation statements)

References 90 publications

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“…On the other hand, the redistribution of π electrons in carbon surface can influence the cation–π system interactions (Figure S14, Supporting Information) . K + adsorption energies and noncovalent interactions analyses for various carbon surfaces, shown in Figure c, clearly reveal the different cation–π interactions.…”

Section: Resultsmentioning

confidence: 99%

In Situ Doping Boron Atoms into Porous Carbon Nanoparticles with Increased Oxygen Graft Enhances both Affinity and Durability toward Electrolyte for Greatly Improved Supercapacitive Performance

Sun

Gao

et al. 2018

Adv Funct Materials

164

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Supercapacitors represent an important energy storage system for high power applications with carbon electrodes acting as the key component. Design and synthesis of advanced carbon materials with supercapacitive activity (capacitance and rate capability) and stability have been the focus of supercapacitor developments. This study reports a high-performance carbon electrode by in situ doping boron atoms into nanoporous carbon particles, which is achieved by a continuous spraying assisted coassembly process. Boron doping leads to extra oxygen graft into carbon surface, enabling both enhanced wettability and durability for the fabricated carbon electrodes. Density functional theory calculations further suggest that boron doping enhances electrolyte ion penetration and interactions with carbon surface, leading to the improved capacitances and rate capability.The constructed symmetric aqueous supercapacitor exhibits all-round performance improvements including high energy density (9.1 Wh kg −1 ) and power density (24.1 kW kg −1 ) as well as ultralong cycling life (100 000 cycles). This work for the first time provides insights into the role of boron doping in enhancing both supercapacitive activity and stability of carbon materials for high-performance supercapacitors.

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Section: Resultsmentioning

confidence: 99%

In Situ Doping Boron Atoms into Porous Carbon Nanoparticles with Increased Oxygen Graft Enhances both Affinity and Durability toward Electrolyte for Greatly Improved Supercapacitive Performance

Sun

Gao

et al. 2018

Adv Funct Materials

164

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“…For a better understanding of the experimental observation, the charge in surface of WS750 at different pH was also investigated. 26,27 So, it is easy to explain why WS750 with a positive surface has a stronger adsorption for chlorpyrifos than that with negative surface. Based on Fig.…”

Section: Resultsmentioning

confidence: 99%

Removal of chlorpyrifos from waste water by wheat straw-derived biochar synthesized through oxygen-limited method

et al. 2015

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Systematic studies have been performed for the first time to investigate the pyrolysis behavior of wheat straw and the adsorption mechanism of chlorpyrifos by wheat straw-derived biochar. FTIR and elemental analysis indicated that aromatic and hydrophobic substances are produced during the pyrolysis process of wheat straw. The BET results suggested that the pyrolysis temperature of wheat straw should be above 450 C to acquire the biochar with a surface area above 60.0 m 2 g À1 . The adsorption experiments show that wheat straw-derived biochar at 750 C (WS750) can effectively adsorb chlorpyrifos and the largest adsorption quantity is 16 mg g À1 . The driving force for chlorpyrifos adsorption by WS750 is most likely attributed to the p/p stack between the aromatic ring of chlorpyrifos and these aromatic areas on WS750 surface. The adsorption behaviors follow the pseudo-second kinetic and Freundlich models.Recycle experiments show that the adsorption ability of WS750 can be recovered by washing with methanol. The present study shows that wheat straw-derived biochar can work as a highly effective and low-cost adsorbent to remove chlorpyrifos from waste water.Scheme 1 The possible adsorption mechanism of chlorpyrifos by wheat straw-derived biochar synthesized using an oxygen-limited method.This journal is

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“…A number of energy decomposition schemes are available, which are employed to delineate the details of the total interaction energy . LMO‐EDA, which can also be applied with density functional theory methods, is a convenient and powerful tool to gauge the physical nature of the various components which contribute to the total interaction energy (Δ E int ) of the complex and is implemented in general atomic and molecular electronic structure system program .…”

Section: Methodsmentioning

confidence: 99%

Buckybowls as adsorbents forCO₂, CH₄, and C₂H₂: Binding and structural insights from computational study

2015

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Noncovalent functionalization of buckybowls sumanene (S), corannulene (R), and coronene (C) with greenhouse gases (GGs) such as CO2 , CH4 (M), and C2 H2 (A) has been studied using hybrid density functional theory. The propensity and preferences of these small molecules to interact with the concave and convex surfaces of the buckybowls has been quantitatively estimated. The results indicate that curvature plays a significant role in the adsorption of these small molecules on the π surface and it is observed that buckybowls have higher binding energies (BEs) compared with their planar counterpart coronene. The concave surface of the buckybowl is found to be more feasible for adsorption of small molecules. BEs of small molecules towards π systems is CO2 > A > M and the BEs of π systems toward small molecules is S > R > C. Obviously, the binding preference is dictated by the way in which various noncovalent interactions, such as π···π, lone pair···π, and CH···π manifest themselves on carbaneous surfaces. To delineate the intricate details of the interactions, we have employed Bader's quantum theory of atoms in molecule and localized molecular orbital energy decomposition analysis (LMO-EDA). LMO-EDA, which measures the contribution of various components and traces the physical origin of the interactions, indicates that the complexes are stabilized largely by dispersion interactions.

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Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge‐assisted hydrogen bonded, and π–π interactions

Cited by 27 publications

References 90 publications

In Situ Doping Boron Atoms into Porous Carbon Nanoparticles with Increased Oxygen Graft Enhances both Affinity and Durability toward Electrolyte for Greatly Improved Supercapacitive Performance

In Situ Doping Boron Atoms into Porous Carbon Nanoparticles with Increased Oxygen Graft Enhances both Affinity and Durability toward Electrolyte for Greatly Improved Supercapacitive Performance

Removal of chlorpyrifos from waste water by wheat straw-derived biochar synthesized through oxygen-limited method

Buckybowls as adsorbents forCO₂, CH₄, and C₂H₂: Binding and structural insights from computational study

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Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge‐assisted hydrogen bonded, and π–π interactions

Cited by 27 publications

References 90 publications

In Situ Doping Boron Atoms into Porous Carbon Nanoparticles with Increased Oxygen Graft Enhances both Affinity and Durability toward Electrolyte for Greatly Improved Supercapacitive Performance

In Situ Doping Boron Atoms into Porous Carbon Nanoparticles with Increased Oxygen Graft Enhances both Affinity and Durability toward Electrolyte for Greatly Improved Supercapacitive Performance

Removal of chlorpyrifos from waste water by wheat straw-derived biochar synthesized through oxygen-limited method

Buckybowls as adsorbents forCO2, CH4, and C2H2: Binding and structural insights from computational study

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Buckybowls as adsorbents forCO₂, CH₄, and C₂H₂: Binding and structural insights from computational study