Hydrogen adsorption on WS2 decorated by Na and Li

Sarvazad, Khatereh; Elahi, Mohammad; Ahmadian, F.; Boochani, Arash

doi:10.1016/j.spmi.2019.01.030

Cited by 34 publications

(7 citation statements)

References 44 publications

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“…The exchange part, which is a meta-GGA (MGGA) since it is impacted by the kinetic-energy density t, is given as; where is the Becke–Roussel (BR) potential and . The parameters α = − 0.012, β = 1.023 bohrs 1 / 2 are presumed by minimising the mean absolute error of the bandgap for a group of solids. The incorporation of the mBJ potential produces computationally more efficient results and is currently the most accurate semi-local method for band gap prediction 22 , 24 , 29 .…”

Section: Methods Of Calculationmentioning

confidence: 99%

“…The quest for novel materials with remarkable properties to comply with the requirements of current and forthcoming technologies is attaining new heights. Besides analytical and experimental approaches, DFT-based simulations have emerged as an efficient tool for tracking down and analysing a diverse range of novel materials, including bulk, thin films, monolayers, etc., for their general physical properties [1][2][3][4] . To find viable candidates for next-generation technologies, material projects are gradually created within the commitment of characterization and information extraction criteria 5 .…”

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confidence: 99%

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Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

Sofi

Gupta

2022

Sci Rep

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In the hunt for novel materials, we present self-consistent ab initio simulations of the structural stability, electronic profile, and transport properties of f-electron-based RbMO3 (M = Np, Pu) perovskites within the context of density functional theory. The structural stability and thermodynamic concerns are fixed by relaxing the crystal structure and computing the energy of formation, respectively. Furthermore, the decisive physical features of given materials have been outlined using the optimised lattice constant retrieved from structural optimizations. The ground state magnetic phase stability is ascertained by minimizing Birch Murnaghan's equation of state in distinct magnetic phases, upholding the ferromagnetic phase (FM) as the ground state magnetic phase, which is further backed by positive Curie Wiess constant values. To specify the electronic structure, a mix of the two approximations GGA and GGA + mBJ has been executed, both of which assert the half-metallic character, culminating in 100% spin polarisation at the Fermi level. The study of the magnetic moment and Curie temperature of each material has further been assessed in the present study. Apart from half-metallicity, the thermoelectric response of the present materials is quantified by exploring the chemical potential dependency of several transport parameters like Seebeck coefficient, electrical and thermal conductivity, power factor, etc. Moreover, the thermoelectric competence has been tested using a zT calculation, adapting values of 1.01 and 0.987 at 300 K for RbNpO3 and RbPuO3, respectively. The high electronic zT at encompassing temperatures uncovers the significant utility of these materials in both low-and high-temperature thermoelectric device applications. In essence, the comprehensive survey of these alloys could certainly open up their possibilities in spintronics, thermoelectric, and solid-state (RTG) device applications.

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Section: Methods Of Calculationmentioning

confidence: 99%

mentioning

confidence: 99%

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

Sofi

Gupta

2022

Sci Rep

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“…[ 87 ] Theoretical simulations confirm that Na adatoms are able to generate donor occupied defect states close to the CBM and induce a metallic behavior. [ 128 ]…”

Section: Intentional Ws2 Dopingmentioning

confidence: 99%

Engineering the Electrical and Optical Properties of WS₂ Monolayers via Defect Control

Bianchi,

Risplendi,

Re Fiorentin

et al. 2023

Advanced Science

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Two‐dimensional (2D) materials as tungsten disulphide (WS2) are rising as the ideal platform for the next generation of nanoscale devices due to the excellent electric‐transport and optical properties. However, the presence of defects in the as grown samples represents one of the main limiting factors for commercial applications. At the same time, WS2 properties are frequently tailored by introducing impurities at specific sites. Aim of this review paper is to present a complete description and discussion of the effects of both intentional and unintentional defects in WS2, by an in depth analysis of the recent experimental and theoretical investigations reported in the literature. First, the most frequent intrinsic defects in WS2 are presented and their effects in the readily synthetized material are discussed. Possible solutions to remove and heal unintentional defects are also analyzed. Following, different doping schemes are reported, including the traditional substitution approach and innovative techniques based on the surface charge transfer with adsorbed atoms or molecules. The plethora of WS2 monolayer modifications presented in this review and the systematic analysis of the corresponding optical and electronic properties, represent strategic degrees of freedom the researchers may exploit to tailor WS2 optical and electronic properties for specific device applications.

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“…In the past few years, several techniques have been tested to meet the requirements of materials for hydrogen storage such as hydrogen liquefaction, physical adsorption, high pressure gas storage, and chemical absorption. [6][7][8][9][10][11][12][13][14][15] The major challenges for materials include large volumetric and gravimetric density, reversibility, mild operational temperature and pressure, fast kinetics, high storage performance, moderate heat of formation, high security, long life cycle, and cost-effectiveness. [16][17][18] The two-dimensional materials possess unique properties such as, high surface to volume ratio and great strength which permits adsorption of hydrogen molecules.…”

Section: Introductionmentioning

confidence: 99%

Stable Two Dimensional Na Decorated BeN4: A Potential Candidate for Hydrogen Storage

Hussain

Jalil

Ilyas

et al. 2023

Preprint

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Hydrogen, being a powerful energy carrier, possesses the ability to transform the present carbon economy to green hydrogen economy. Since wide range of resources are available for its production, reversible hydrogen storage is the prevalent challenge. Surface activation by adsorption has been reported to increase the hydrogen uptake, thus boosting the storage capacity. In this work, Sodium (Na) decorated Beryllonitrene (BeN4) monolayer has been identified as a hydrogen storage material using first-principles calculations. Our results reveal that Na decorated BeN4 has ability to adsorb upto 12 H2 molecules, leading to high gravimetric density of 4.26 wt%. The adsorption energy per H2 (adsorbate) is moderate i.e., between 0.13 and 0.298 eV, good enough for hydrogen storage in practical applications. AIMD simulations disclose that adsorbate experiences no kinetic hinderance in desorption. Moreover, the desorption temperature of H2 molecule on NaBeN4 monolayer (substrate) varies from 162.5 to 382 K, confirming the reversibility of substrate and thus ensuring its potential for hydrogen storage medium. The short recovery time predicts that the substrate responds rapidly in presence of H2 molecules, which guarantees the fast kinetics of adsorbate. Our calculations predict Na-decorated BeN4 monolayer as an excellent candidate for reversible and high-capacity hydrogen storage material.

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Hydrogen adsorption on WS2 decorated by Na and Li

Cited by 34 publications

References 44 publications

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

Engineering the Electrical and Optical Properties of WS₂ Monolayers via Defect Control

Stable Two Dimensional Na Decorated BeN4: A Potential Candidate for Hydrogen Storage

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Hydrogen adsorption on WS2 decorated by Na and Li

Cited by 34 publications

References 44 publications

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

Engineering the Electrical and Optical Properties of WS2 Monolayers via Defect Control

Stable Two Dimensional Na Decorated BeN4: A Potential Candidate for Hydrogen Storage

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Product

Resources

About

Engineering the Electrical and Optical Properties of WS₂ Monolayers via Defect Control