Journal ArticleDOI
Adsorption of Volatile Organic Compounds on Pristine and Defected Nanographene
TLDR
In this paper , the adsorption properties of air polluting carbocyclic and heter-cyclic VOCs such as toluene, p-xylene and indole onto pristine/defected nanographene (with and without dopants) are investigated using density functional theory (DFT).About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2022-03-01. It has received 9 citations till now. The article focuses on the topics: Adsorption & Toluene.read more
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Quantum chemical study of the defect laden monolayer boron nitride nanosheets for adsorption of pesticides from wastewater
TL;DR: In this paper , the adsorption behavior of monolayer boron nitride (BN) nanosheet with B, N and B+N vacancies towards the cadusafos, chlorantraniliprole, fluazolate and lufenuron pesticides was investigated using the first principle density functional theory.
Journal ArticleDOI
Carbon-integrated semiconductor photocatalysts for removal of volatile organic compounds in indoor environments
Adnan R. Ahmad,Mumtaz Ali,Abdullah G. Al-Sehemi,Ahmed A. Al-Ghamdi,Jae-Woo Park,Hamed Algarni,Hassan Anwer +6 more
TL;DR: In this article , the role of carbon-based materials in the development of photocatalytic air purification systems is summarized and the future of technology development in this area is discussed to drive research toward sustainable and healthy indoor air quality.
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Vacancy defects in monolayer boron carbon nitride for enhanced adsorption of paraben compounds from aqueous stream: A quantum chemical study
Anshul Yadav,S. Dindorkar +1 more
TL;DR: In this paper , the adsorption energy of paraben compounds with BCN surfaces was in the range of −0.50 to -0.20 eV, confirming the feasibility of the interactions.
Journal ArticleDOI
Unravelling the interaction between boron nitride nanosheets and organic pesticides through density functional theory studies
TL;DR: In this paper , the authors investigated the adsorption of some commonly used pesticides (acetamiprid, clothianidin, imidacloprid, thiacloprid and tri-allate) on monolayer boron nitride nanosheets (BNNs) from wastewater based on the first-principle density functional theory.
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Adsorption behaviour of graphene, boron nitride and boron carbon nitride nanosheets towards pharmaceutical and personal care products
TL;DR: In this paper , the first principle density functional theory calculations were used to study and compare the adsorptive removal of triclosan and triclocarban using graphene, boron nitride, and Boron carbon nitride nanosheets.
References
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.
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