First-principles investigations of manganese oxide (MnO<sub>x</sub>) complex-sandwiched bilayer graphene systems

Rafique, Muhammad; Shuai, Yong; Irfan, Ahmad; Tan, He‐Ping

doi:10.1039/c8ra03484b

Cited by 17 publications

(8 citation statements)

References 64 publications

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“…Details of the distances can be seen in the Supporting Information. The distance between the layers in single Mn atom embedded bilayer graphene is reported to be 3.39 Å, which shows good agreement with the reported calculated distance of 3.39 Å . In general, the distance either slightly decreases from the graphene-only distance of 3.69 Å or increases the distances up to ∼4.0 Å.…”

supporting

confidence: 86%

“…The distance between the layers in single Mn atom embedded bilayer graphene is reported to be 3.39 Å, which shows good agreement with the reported calculated distance of 3.39 Å. 26 In general, the distance either slightly decreases from the graphene-only distance of 3.69 Å or increases the distances up to ∼4.0 Å. However, a large increase of distance happens when elements in groups 1, 17, and 18 are embedded.…”

supporting

confidence: 84%

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Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride

Takahashi

2018

ACS Appl. Electron. Mater.

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Single-atom-embedded bilayer graphene and two-dimensional hexagonal boron nitride are proposed in terms of first-principles calculations. In particular, a series of 68 different single atoms are embedded within bilayer graphene and boron nitride. It is revealed that the magnetic moment and bandgap behave differently depending on the atomic element used for doping where it becomes possible to form a magnet, conductor, semiconductor, or insulator. The electronic and geometrical properties of bilayer graphene and boron nitride are, in principle, able to be tailored and tuned, thereby expanding on how two-dimensional materials are functionalized and designed.

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supporting

confidence: 86%

supporting

confidence: 84%

Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride

Takahashi

2018

ACS Appl. Electron. Mater.

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“…Grimme's dispersion correction (D3) [62] has been employed for the accurate treatment of van der Waals interactions. The BLYP-D3 method has been shown to provide reliable results on different graphene nanoflake complexes [63][64][65][66][67]. Frequency calculations have been performed to validate equilibrium geometries.…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

2021

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Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from −5.55 to −16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li+@coronene complexes during simulation time at the maximum CO2 loading. Bader’s atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO2 and Li+@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO2. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery.

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“…(12) Note that the codoping of graphene and traditional gas-sensitive materials (such as noble metals, transition metals, and alkali metals) results in materials that exhibit not only the individual properties of the traditional gas-sensing materials and graphene but also additional novel features due to the synergistic effect between them. (13)(14)(15)(16)(17)(18) The operational principle of graphene sensors is based on the change in electrical conductivity when the gas molecules and the device interact; the gas molecules adsorbed on graphene induce a change in its electronic structure, (19)(20)(21) and the electrical conductivity of graphene as an electron donor or acceptor increases or decreases rapidly. Researchers previously sought to improve the detection performance of gas sensors by investigating the characteristics of graphene.…”

Section: Introductionmentioning

confidence: 99%

Graphene Functionalized by Doping and Defects for Gas Sensor Application

Zhang¹,

Xu²,

Zhang³

et al. 2021

Sensors and Materials

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Graphene, as a two-dimensional (2D) carbon material, has been a research focus in the field of sensors since its discovery owing to its physical and chemical properties. However, the zeroband-gap characteristic of graphene places many restrictions on its application in sensors. To expand the application potential of graphene materials in the field of detection, various surface functionalization methods have been developed. The most common and useful methods of functionalization are doping and the introduction of defects. This paper mainly reviews the state-of-the-art work on gas sensing applying defective and doped graphene. The effects of defect and heteroatom codoping on the gas-sensing properties of graphene are also discussed, and the key research directions of functionalized graphene chemical sensors in the future are proposed.

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First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

Abstract: We calculate the physical parameters of MnOx (x = 0–4), cluster-sandwiched bilayer graphene (BLG) systems, utilizing first-principles calculations with van der Waals corrections implemented (DFT).

Cited by 17 publications

References 64 publications

Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride

Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

Graphene Functionalized by Doping and Defects for Gas Sensor Application

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First-principles investigations of manganese oxide (MnOx) complex-sandwiched bilayer graphene systems

Abstract: We calculate the physical parameters of MnOx (x = 0–4), cluster-sandwiched bilayer graphene (BLG) systems, utilizing first-principles calculations with van der Waals corrections implemented (DFT).

Cited by 17 publications

References 64 publications

Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride

Functionalized Single-Atom-Embedded Bilayer Graphene and Hexagonal Boron Nitride

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

Graphene Functionalized by Doping and Defects for Gas Sensor Application

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Product

Resources

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First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems