The interaction between nucleotide bases and nano carbon: The dimension dominates

Zhang, Ziying; Qiao, Wenming; Zhu, Meinlin; Meng, Liangliang; Su, Yan; Feng, Rou; Zhang, Xi; Zhang, Hui; Chen, Si; Bai, Hongcun; Li, Yuliang

doi:10.1016/j.surfin.2023.102715

Cited by 3 publications

(2 citation statements)

References 76 publications

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“…Therefore, phenol and catechol molecules exhibit typical π–π interactions with graphene oxide in a stable adsorption configuration. In order to visually depict the interaction between phenol and catechol adsorbed on the surface of GO nanosheets, we used the RDG method to analyze the interaction region, strength, and type. − As shown in Figure , there is a significant electron density gradient change in the space between phenol or catechol on the surface of graphene oxide nanosheets, which is visual and direct evidence of the adsorption interaction in electronic structure theory. For phenol and catechol, the interaction regions given by RDG analysis are relatively close, mainly located in the spatial region of the adsorption site.…”

Section: Resultsmentioning

confidence: 99%

Adsorption Behaviors and Mechanism of Phenol and Catechol in Wastewater by Magnetic Graphene Oxides: A Comprehensive Study Based on Adsorption Experiments, Mathematical Models, and Molecular Simulations

Wu,

Zhang,

Liu

et al. 2024

ACS Omega

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This study provides a comprehensive analysis of the adsorption behaviors and mechanisms of phenol and catechol on magnetic graphene oxide (MGO) nanocomposites based on adsorption experiments, mathematical models, and molecular simulations. Through systematic experiments, the influence of various parameters, including contact time, pH conditions, and ionic strength, on the adsorption efficacy was comprehensively evaluated. The optimal contact time for adsorption was identified as 60 min, with the observation that an increase in inorganic salt concentration adversely affected the MGOs’ adsorption capacity for both phenol and catechol. Specifically, MGOs exhibited a superior adsorption performance under mildly acidic conditions. The adsorption isotherm was well represented by the Langmuir model, suggesting monolayer coverage and finite adsorption sites for both pollutants. In terms of adsorption kinetics, a pseudo-first-order kinetic model was the most suitable for describing phenol adsorption, while catechol adsorption conformed more closely to a pseudo-second-order model, indicating distinct adsorption processes for these two similar compounds. Furthermore, this research utilized quantum chemical calculations to decipher the interaction mechanisms at the molecular level. Such calculations provided both a visual representation and a quantitative analysis of the interactions, elucidating the underlying physical and chemical forces governing the adsorption phenomena. The findings could not only offer crucial insights for the treatment of coal industrial wastewater containing phenolic compounds with bridging macroscopic observations with microscopic theoretical explanations but also advance the understanding of material–pollutant interactions in aqueous environments.

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Section: Resultsmentioning

confidence: 99%

Adsorption Behaviors and Mechanism of Phenol and Catechol in Wastewater by Magnetic Graphene Oxides: A Comprehensive Study Based on Adsorption Experiments, Mathematical Models, and Molecular Simulations

Wu,

Zhang,

Liu

et al. 2024

ACS Omega

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“…In a report by Zhang et al, the adsorption of DNA nucleotide bases on different substrates such as CNTs, graphene, and C 60 was investigated using DFT method. The results showed that guanine has the highest adsorption on the surface of CNT (6, 6), among all the nucleotide bases 36 . It has also been reported that the binding energy increases dramatically with increasing chirality, so that CNT (3, 3) < CNT (4, 4) < CNT (5, 5) and among the bases the binding energy is G > T ∼ A > C. It is also stated that the changes in HOMO and LUMO were not very noticeable and therefore no gap difference occurred 37 .…”

Section: Introductionmentioning

confidence: 99%

Ab Initio investigation for DNA nucleotide bases sequencing using chiral carbon nanobelts and nanotubes

Monavari,

Memarian

2023

Sci Rep

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Understanding the interaction mechanism between DNA nucleotide bases and carbon nanomaterials is an important issue in the field of identifying nucleotide molecules sequencing. In this article, the adsorption behavior of DNA nucleotide bases on the external surface of chiral carbon nanobelts (CNBs) (6, 5), (7, 6) and (8, 6), was comprehensively investigated from electronic and optical perspectives. As a result, it was determined that the DNA nucleotide bases have optical absorption in the ultraviolet region. When bases are adsorbed on the surface of CNBs, the optical absorption peak of the new complex structure shifted to the visible region. The study of the optical properties of selected CNBs showed that CNB (6,5) performs better in detecting Cytosine and the red shift in the absorption spectrum of complex structure is noticeable. Also, the effect of infinite length for chiral CNTs in DNA nucleotide base sequencing was investigated using DFTB approach. Our investigations based on electronic properties showed that CNTs have better performance than CNBs in DNA nucleotide base sequencing.

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First-principle insights into the non-covalent interaction between nucleotide bases and flat nanocarbon: Graphene vs graphdiyne

Gao,

Qiao,

Zhu

et al. 2023

Diamond and Related Materials

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The interaction between nucleotide bases and nano carbon: The dimension dominates

Cited by 3 publications

References 76 publications

Adsorption Behaviors and Mechanism of Phenol and Catechol in Wastewater by Magnetic Graphene Oxides: A Comprehensive Study Based on Adsorption Experiments, Mathematical Models, and Molecular Simulations

Adsorption Behaviors and Mechanism of Phenol and Catechol in Wastewater by Magnetic Graphene Oxides: A Comprehensive Study Based on Adsorption Experiments, Mathematical Models, and Molecular Simulations

Ab Initio investigation for DNA nucleotide bases sequencing using chiral carbon nanobelts and nanotubes

First-principle insights into the non-covalent interaction between nucleotide bases and flat nanocarbon: Graphene vs graphdiyne

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