Interaction of Refractory Dibenzothiophenes and Polymerizable Structures

Rivera, Juan; Navarro-Santos, Pedro; Guerra-González, Roberto; Lima, Enrique

doi:10.1155/2014/103945

Cited by 6 publications

(3 citation statements)

References 60 publications

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“…Through the DBT electrostatic potential analysis, 50,51 we know that the most reactive sites are: the S atom, which can donate charge through its lone electron pairs and it is therefore a nucleophile, the aromatic rings, which can also donate charge and the hydrogen atoms that could accept charge. The S and aromatic C atoms are able to strongly interact with the B sites on the ribbon surface, while the H atoms rely on the C-C bridges.…”

Section: Resultsmentioning

confidence: 99%

Dibenzothiophene adsorption at boron doped carbon nanoribbons studied within density functional theory

López-Albarrán

Navarro-Santos

García-Ramírez

et al. 2015

Journal of Applied Physics

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The adsorption of dibenzothiophene (DBT) on bare and boron-doped armchair carbon nanoribbons (ACNRs) is being investigated in the framework of the density functional theory by implementing periodic boundary conditions that include corrections from dispersion interactions. The reactivity of the ACNRs is characterized by using the Fukui functions as well as the electrostatic potential as local descriptors. Non-covalent adsorption mechanism is found when using the local Perdew-Becke-Ernzerhof functional, regardless of the DBT orientation and adsorption location. The dispersion interactions addition is a milestone to describe the adsorption process. The charge defects introduced in small number (i.e., by doping with B atoms), within the ACNRs increases the selectivity towards sulfur mainly due to the charge depletion at B sites. The DBT magnitude in the adsorption energy shows non-covalent interactions. As a consequence, the configurations where the DBT is adsorbed on a BC3 island increase the adsorption energy compared to random B arrangements. The stability of these configurations can be explained satisfactorily in terms of dipole interactions. Nevertheless, from the charge-density difference analysis and the weak Bader charge-distribution interactions cannot be ruled out completely. This is why the electronic properties of the ribbons are analyzed in order to elucidate the key role played by the B and DBT states in the adsorbed configurations.

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Section: Resultsmentioning

confidence: 99%

Dibenzothiophene adsorption at boron doped carbon nanoribbons studied within density functional theory

López-Albarrán

Navarro-Santos

García-Ramírez

et al. 2015

Journal of Applied Physics

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“…Based on previous reports, we know that the most reactive sites of the DBT are the sulfur atom (which may behave as a nucleophile) and its aromatic rings, which can also donate charge, and eventually their hydrogen atoms could accept charge [52,53,54]. Despite these facts, we built complexes between the organosulfur compounds and the C-doped BNNRs, considering several adsorption modes of the organosulfur compounds to explore their affinity on all the selected potentially active sites, i.e., when adsorption takes place through the sulfur atom perpendicularly oriented to the surface (namely, <<1>>).…”

Section: Resultsmentioning

confidence: 99%

Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds

et al. 2019

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The electronic and reactivity properties of carbon doped (C-doped) boron nitride nanoribbons (BNNRs) as a function of the carbon concentration were investigated in the framework of the density functional theory within the generalized gradient approximation. We found that the main routes to stabilize energetically the C-doped BNNRs involve substituting boron atoms near the edges. However, the effect of doping on the electronic properties depends of the sublattice where the C atoms are located; for instance, negative doping (partial occupations of electronic states) is found replacing B atoms, whereas positive doping (partial inoccupation of electronic states) is found when replacing N atoms with respect to the pristine BNNRs. Independently of the even or odd number of dopants of the C-doped BNNRs studied in this work, the solutions of the Kohn Sham equations suggest that the most stable solution is the magnetic one. The reactivity of the C-doped BNNRs is inferred from results of the dual descriptor, and it turns out that the main electrophilic sites are located near the dopants along the C-doped BNNRs. The reactivity of these nanostructures is tested by calculating the interaction energy between undesirable organosulfur compounds present in oil fuels on the C-doped BNNRs, finding that organosulfur compounds prefer to interact over nanosurfaces with dopants substituted on the B sublattice of the C-doped BNNRs. Most importantly, the selective C doping on the BNNRs offers the opportunity to tune the properties of the BNNRs to fit novel technological applications.

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“…By invoking the hard and soft acid and bases (HSAB) principle [51] in a local sense, it is possible to establish the behavior of the different sites as function of hard or soft reagents (adsorbates)". [32,[52][53][54] Figure 4 shows the Fukui functions for electrophilic attack, calculated by using Eq. (8), we observe the contribution of doping particularly on the neighboring carbon atoms.…”

Section: Reactivity Of Nanoribbonsmentioning

confidence: 99%

Calculation of the Electronic Properties and Reactivity of Nanoribbons

Navarro-Santos¹,

Herrera-Bucio²,

Aviña-Verduzco³

et al. 2021

Nanofibers - Synthesis, Properties and Applications

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It has been demonstrated that matter at low dimensionality exhibits novel properties, which could be used in promising applications. An effort to understand their behavior is being through the application of computational methods providing strategies to study structures, which present greater experimental challenges. It is proven that thin and narrow carbon-based nanostructures, such as, nanoribbons show promising tunable electronic properties, particularly when they are substitutionally functionalized. This chapter is proposed as a guidance to help the readers to apply conceptual density functional theory to calculate helpful intrinsic properties, e. g., energetic, electronic and reactivity of one-dimension nanomaterial’s, such as, carbon nanoribbons. As a case of study, it is discussed the effect of boron atoms on the properties of pristine carbon nanoribbons concerning the main aspect and considerations must take into account in their computational calculations.

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Interaction of Refractory Dibenzothiophenes and Polymerizable Structures

Cited by 6 publications

References 60 publications

Dibenzothiophene adsorption at boron doped carbon nanoribbons studied within density functional theory

Dibenzothiophene adsorption at boron doped carbon nanoribbons studied within density functional theory

Reactivity of Atomically Functionalized C-Doped Boron Nitride Nanoribbons and Their Interaction with Organosulfur Compounds

Calculation of the Electronic Properties and Reactivity of Nanoribbons

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