Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

Cantatore, Valentina; Panas, Itai

doi:10.1063/1.4947216

Cited by 10 publications

(8 citation statements)

References 29 publications

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“…This occurs in freestanding BBG when subject to molecular Lewis acid-base type dative bonding to the boron sites residing in different graphene sublattices. Our effort extends on previous studies demonstrating universal socket-plug coupling employing dative bonding between incoming lone-pair on nitrogen and the B 2p z orbital for sensor and catalysis applications [15,29]. Moreover, cohesion between Cu 111 surface and boron doped graphene was previously demonstrated, the Cu 111 surface acting electron donor towards the B 2p z [16].…”

Section: Resultssupporting

confidence: 79%

Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene

Cantatore

Panas

2017

Condensed Matter

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Enhanced superconductivity is sought by employing heterostructures composed of boron-doped graphene and iron selenide. Build-up of a composite manifold of near-degenerate noninteracting states formed by coupling top-of-valence-band states of FeSe to bottom-of-conductionband states of boron-doped graphene is demonstrated. Intra-and intersubsystem excitons are explored by means of density functional theory in order to articulate a normal state from which superconductivity may emerge. The results are discussed in the context of electron correlation in general and multi-band superconductivity in particular.

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Section: Resultssupporting

confidence: 79%

Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene

Cantatore

Panas

2017

Condensed Matter

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“…DFT can describe and predict the chemical and physical properties of pure and functionalized materials by investigating the electronic structure. − With DFT computations, many graphene-based nanomaterials have been explored and designed, and fantastic properties are disclosed. Two main classes of standard DFT, plane-wave DFT (such as VASP, SIESTA, CASTEP, ABINIT, and Quantum ESPRESSO) and local orbitals DFT (such as Gaussian, ADF, and TURBOMOLE), have been implemented for graphene-based catalysis. The results derived from DFT over graphene-based catalysts have been widely adopted for determining the rate-limiting step and active sites, investigating adsorption and activation mechanisms, activation energy calculations, and catalytic pathway discussions, which cover almost all catalysis related topics.…”

Section: Characterization Techniques For Graphene-based Catalystsmentioning

confidence: 99%

Graphene-Based Nanomaterials for Catalysis

Yao

Wang

2017

Ind. Eng. Chem. Res.

248

138

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Graphene is considered as one of the most promising materials in a wide range of applications because of its outstanding electronic, optical, thermal, and mechanical properties. Given its large specific surface area, two-dimensional structure, facile decoration, and high adsorption capacity, numerous graphene-based nanomaterials with unprecedented characteristics have been designed, prepared, and applied in catalysis. In this article, we first reviewed common synthetic methods to prepare graphene-based catalysts followed by critical comments and possible solutions. We then briefly summarized the characterization techniques that were relevant to catalysis applications and their applications in energy conversion, environmental protection, and several other typical fields. Finally, we discussed the challenges and opportunities for the future development of graphene-based nanomaterials in sustainable catalysis. This review provides key information to the catalysis community to design and fabricate graphene-based novel nanomaterials with great performance.

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“…The influence of the NOx heterogeneous reduction by the Ca-decorated char was researched by Zhang et al; the result indicated that the reaction path of the NO heterogeneous reduction has been shortened due to the addition of calcium. Some researchers − also studied the NO catalytic mechanism on the graphene or graphene-modified materials, which have a similar structure to that of coal chars. The results indicated that appropriate modification strategy of graphene can improve the adsorption and reaction performance of NO on the graphene surface.…”

Section: Introductionmentioning

confidence: 99%

Mechanism of the Heterogeneous Reduction of NO on a Sodium-Doped Char Surface: A First-Principles Study

et al. 2021

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Sodium in high-alkali coal facilitates the heterogeneous reduction of nitrogen oxides on char surfaces. However, the reaction mechanism is unclear. In this paper, the effect of sodium on the reaction path of the char heterogeneous reduction of NO was analyzed based on the first-principles study using an armchair char model and a zigzag char model separately. Four reaction paths were obtained, and the most likely reaction path was found by comparison. The highest energy barriers of the reduction reactions were reduced to some extent by doping with the sodium atom. The doped sodium atom had a significant effect on the heterogeneous reduction reactions on the surface of the armchair char and had little effect on the surface of the zigzag char. However, a comprehensive analysis showed that the reactivity of the zigzag model is better than that of the armchair model. From the thermodynamic analysis, the addition of the sodium atom could change the reaction from nonspontaneous to spontaneous. After the completion of the reaction, the oxygen atom would be immobilized on the char structure surface, which will have an effect on the subsequent reaction. This study revealed the effect of the sodium atom on the reaction mechanism of the char heterogeneous reduction of NO and helped perfect the mechanism of the char heterogeneous reduction of NO.

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Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

Abstract: A new discretization for the polarizable continuum model within the domain decomposition paradigm

Cited by 10 publications

References 29 publications

Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene

Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene

Graphene-Based Nanomaterials for Catalysis

Mechanism of the Heterogeneous Reduction of NO on a Sodium-Doped Char Surface: A First-Principles Study

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