First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene

Wang, Chao; Gao, Caihong; Hou, Jianhua; Duan, Qian

doi:10.1007/s00894-022-05197-6

Cited by 11 publications

(3 citation statements)

References 58 publications

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“…Combining the integrated density of states for different orbitals, we observe electron transfer between different orbitals. This results in a decrease in atomic activity to a steady state, with electrons filling electronic states below the Fermi level. − For the ST0–GO system, the hydrogen atoms in the carboxyl group of GO mainly exhibit peak values in the range of −11 to −7 eV, with an evident orbital overlap with the p orbital of the O1 atom. Additionally, peaks appear at −10, −9, and −8 eV, indicating a strong interaction between hydrogen and oxygen atoms.…”

Section: Resultsmentioning

confidence: 99%

Atomic Insights into the Relationship between Molecular Structure and Dispersion Performance of Phenyl Polymer on Graphene Oxide

Xin,

Zhang,

Hou

et al. 2023

Langmuir

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The adsorption of organic polymers onto the surface of graphene oxide is known to improve its dispersibility in cement-based materials. However, the mechanism of this improvement at the atomic level is not yet fully understood. In this study, we employ a combination of DFT static calculation and umbrella sampling to explore the reactivity of polymers and investigate the effects of varying amounts of phenyl groups on their adsorption capacity on the surface of graphene oxide. Quantitative analysis is utilized to study the structural reconstruction and charge transfer caused by polymers from multiple perspectives. The interfacial reaction between the polymer and graphene oxide surface is further clarified, indicating that the adsorption process is promoted by hydrogen bond interactions and π–π stacking effects. This study sheds light on the adsorption mechanism of polymer–graphene oxide systems and has important implications for the design of more effective graphene oxide dispersants at the atomic level.

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Section: Resultsmentioning

confidence: 99%

Atomic Insights into the Relationship between Molecular Structure and Dispersion Performance of Phenyl Polymer on Graphene Oxide

Xin,

Zhang,

Hou

et al. 2023

Langmuir

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“…Wang et al designed a new potential sensor material, Cr-doped graphene-like hexagonal borophene (CrB 6 ), using first-principle density functional calculations [73]. The study involved calculating the band structure, adsorption energy, density of states, charge transfer, adsorption distance, and partial density of states of CH 4 , CO, and CO 2 gas molecules adsorbed on a monolayer of CrB 6 .…”

Section: Borophene-based Gas Nanosensormentioning

confidence: 99%

Exploring the Potential Applications of Engineered Borophene in Nanobiosensing and Theranostics

et al. 2023

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A monolayer of boron known as borophene has emerged as a novel and fascinating two-dimensional (2D) material with exceptional features, such as anisotropic metallic behavior and supple mechanical and optical capabilities. The engineering of smart functionalized opto-electric 2D materials is essential to obtain biosensors or biodevices of desired performance. Borophene is one of the most emerging 2D materials, and owing to its excellent electroactive surface area, high electron transport, anisotropic behavior, controllable optical and electrochemical properties, ability to be deposited on thin films, and potential to create surface functionalities, it has recently become one of the sophisticated platforms. Despite the difficulty of production, borophene may be immobilized utilizing chemistries, be functionalized on a flexible substrate, and be controlled over electro-optical properties to create a highly sensitive biosensor system that could be used for point-of-care diagnostics. Its electrochemical properties can be tailored by using appropriate nanomaterials, redox mediators, conducting polymers, etc., which will be quite useful for the detection of biomolecules at even trace levels with a high sensitivity and less detection time. This will be quite helpful in developing biosensing devices with a very high sensitivity and with less response time. So, this review will be a crucial foundation as we have discussed the basic properties, synthesis, and potential applications of borophene in nanobiosensing, as well as therapeutic applications.

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“…Wang et al [43] using first principles density functional calculations investigated hexagonal Cr-doped borophene (CrB 6 ) as a potential sensor material for CO, CH 4 , and CO 2 gases. The adsorption process of these gases on the CrB 6 surface is different, in which for CO 2 and CH 4 gases it is physisorption while for CO it is chemisorption.…”

Section: Gas Sensormentioning

confidence: 99%

Boron-Based Cluster Modeling and Simulations: Application Point of View

Hassani¹,

Hassani²

2022

Characteristics and Applications of Boron

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Among sub-nanometer clusters, boron-based clusters and their atom-doped counterparts have attracted great attention due to their mechanical, physical, and chemical properties as well as their applications. Molecular dynamics (MDs) simulations and ab initio methods, including density functional theory (DFT) calculations, have been used to understand the physical and chemical properties of different materials. Much research has recently been conducted by using various methods to determine the different properties of boron clusters. In this chapter, we briefly introduce the relevant modeling and simulation methods, then review very recent theoretical researches on the application of small boron clusters, such as gas sensors, electrodes, H2 storage, drug delivery, and catalytic applications.

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First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene

Cited by 11 publications

References 58 publications

Atomic Insights into the Relationship between Molecular Structure and Dispersion Performance of Phenyl Polymer on Graphene Oxide

Atomic Insights into the Relationship between Molecular Structure and Dispersion Performance of Phenyl Polymer on Graphene Oxide

Exploring the Potential Applications of Engineered Borophene in Nanobiosensing and Theranostics

Boron-Based Cluster Modeling and Simulations: Application Point of View

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