Theoretical investigations of hydrogen gas sensing and storage capacity of graphene-based materials: A review

Singla, Mehak; Jaggi, Neena

doi:10.1016/j.sna.2021.113118

Cited by 30 publications

(14 citation statements)

References 110 publications

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“…Previous reviews focused on hydrogen sensing covered the various sensing techniques, − hydrogen fuel cell vehicles, hydrogen safety sensors, their performance requirements, − and materials , The highlights of these various hydrogen sensing reviews have been presented in Table S1. An emerging class of hydrogen sensors involves biomechanisms particularly focusing on hydrogen scavenging reactions, which involve hydrogen evolution or oxidation.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Biosensing: Prospects, Parallels, and Challenges

Garg

Mishra

Vega

et al. 2023

Ind. Eng. Chem. Res.

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The implementation of hydrogen, as a renewable and clean energy source, has the potential to replace fossil fuels and to decarbonize hard-to-abate sectors, enabling sustainable development with a lower environmental footprint. At concentrations higher than 4 vol %, hydrogen is, however, highly flammable and real-time monitoring and detection are required to ensure safe operation during production, storage, transportation, and utilization of it. Hydrogen sensors shall, therefore, be both efficient and sensitive to operate across a wide range of concentrations and mixtures with other gases. Current commercial hydrogen sensors are primarily dependent on electrochemical, heat-conductance, or calorimetric technologies, being intrinsically developed from noble and expensive metals or complex setups. Portable hydrogen sensing technologies for personal protective equipment in remote and confined areas shall, however, require them to be selective and specific, light weight, and mobile, as well as self-regenerating and stable for the long-term. An emerging type of hydrogen sensor involves biosensing through biological pathways whereby hydrogenase is extracted from microbial communities and used for carrying out the reversible hydrogen oxidation reaction, allowing sensitivity down to 0.4 ppb in complex environments. Microbial communities innately use hydrogen for metabolic activities related to growth and energy synthesis. This review highlights the recent developments in hydrogen biosensing while presenting viable options for on-site and fast hydrogen detection, allowing timely action for mitigating risks related to hydrogen leakages and inflammation. Beyond discussing the mechanisms and materials used to generate hydrogen biosensors, a critical comparison with conventional hydrogen and other gaseous sensors is presented, highlighting the opportunities and remaining challenges in this field.

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Section: Introductionmentioning

confidence: 99%

Hydrogen Biosensing: Prospects, Parallels, and Challenges

Garg

Mishra

Vega

et al. 2023

Ind. Eng. Chem. Res.

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“…Graphene, [1] a layer of connected benzene rings, seems promising in many future high technology devices owing to its exceptional physical properties. [2][3][4][5] Specifically, its magnetic properties seem to have huge potential in spintronic devices, such as spin-based data storage, spin valves, spin switches, and spin filters. [6][7][8] Actually, molecular spintronics is supposed to be a reliable platform for realizing attractive effects, including negative differential resistance, rectifying, and magnetoresistance.…”

Section: Introductionmentioning

confidence: 99%

Antiferromagnetic Ordering in Bowtie and AA‐Stacking Bilayer Trapezoidal Graphene Nanoflakes: A Comparison Study

Khodadadi

Sharifian

2023

Physica Rapid Research Ltrs

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Herein, a comparative computational study inquiring about ground state magnetic properties of a nanometer‐size bowtie graphene quantum dot with an AA‐stacking bilayer trapezoid counterpart based on the single‐orbital Hubbard model and density functional theory (DFT) is presented. The structures have an antiferromagnetic ground state with a 1‐to‐1 correspondence between the local spin polarizations of the two systems. The tight‐binding energy spectra look different. However, a similar fashion in the energy spectra emerges after considering the Hubbard interaction term. A comparison between the spatial distributions of edge states shows that the wave functions in both structures are sublattice polarized by proposing a specific unit cell in the bilayer case. In addition, the on‐site coulombic repulsion consequence on the rising of magnetization and the size of the local magnetic moment has been considered.

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“…Физисорбция водорода -простой, но практически важный метод хранения H 2 . В разное время многие материалы были всесторонне исследованы в качестве кандидатов для твердотельного хранения водорода: гидриды металлов [4], нанопористые материалы, в основном пористый углерод [5] и металлоорганические каркасы (MOF) [6], графен [7,8], углеродные нанотрубки (УНТ) [9,10] и различные наноструктуры [11][12][13]. Графен рассматривается как потенциальная среда для хранения водорода из-за своей доступности и относительно низкой стоимости, высоких механических характеристик, низкой плотности, высокой площади поверхности [14], но низкие энергии взаимодействия H 2 /графен (порядка 1 ккал/моль) [15] не позволяют утверждать о высокой способности к хранению водорода при комнатной температуре.…”

Section: Introductionunclassified

Quantum chemical simulation of hydrogen adsorption in pores: A study by DFT, SAPT0 and IGM methods

Петрушенко

2022

Izvestiâ vuzov. Prikladnaâ himiâ i biotehnologiâ

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Hydrogen as a versatile energy carrier continues to attract research attention in the field of applied chemistry. One of the fundamental issues on the way to hydrogen economy is the difficulty of hydrogen storage. Physical adsorption of hydrogen in pores is a feasible and effective method of hydrogen storage. Among existing hydrogen-adsorbing materials, carbon nanostructures possess a number of advantages due to their high adsorption capacity, significant strength and low weight. In this work, we use the modern methods of quantum chemistry (DFT, SAPT0 and IGM) to study the adsorption of molecular hydrogen in a series of simulated slit-like carbon micropores with a distance between the walls of d = 4–10 Å, including the introduction of an H2 molecule into a pore, filling pores with these molecules and investigating the interactions between H2 molecules inside the pores. It was found that, depending on the value of parameter d, adsorbed hydrogen molecules form one (d = 6, 7 Å) or two layers (d = 8, 9, 10 Å) inside the pore. At the same time, for pores with small d values, high potential barriers to the introduction of H2 into a pore were observed. The decomposition of the interaction energy into components showed dispersion interactions to make a major contribution to the energy of attraction (72–82%). Moreover, an increase in the number of H2 molecules adsorbed in the pore decreases the significance of dispersion interactions (up to 61%) and increases the contribution of electrostatic and induction interactions to intermolecular attraction. Gravimetric density (GD) values were determined for pores with d = 6, 7, 8, 9, 10 Å, comprising 1.98, 2.30, 2.93, 3.25 and 4.49 wt%, respectively. It is assumed that the revealed peculiarities of hydrogen adsorption in pores will contribute to the use of carbon porous structures as a medium for hydrogen storage.

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Theoretical investigations of hydrogen gas sensing and storage capacity of graphene-based materials: A review

Cited by 30 publications

References 110 publications

Hydrogen Biosensing: Prospects, Parallels, and Challenges

Hydrogen Biosensing: Prospects, Parallels, and Challenges

Antiferromagnetic Ordering in Bowtie and AA‐Stacking Bilayer Trapezoidal Graphene Nanoflakes: A Comparison Study

Quantum chemical simulation of hydrogen adsorption in pores: A study by DFT, SAPT0 and IGM methods

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