A pseudopotential study of the hydrogen bond in H2O·H2S, H2S·H2S and H2O·H2Se systems

Leś, Andrzej

doi:10.1007/bf00547878

Cited by 11 publications

(1 citation statement)

References 28 publications

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“…The highest binding energy is found at the T Se site with a binding energy of 2.43 eV, which is relatively higher than single atom interaction with single-layer graphene (0.98 eV) [45]. At the energetically most favorable site, T Se , the Se-H bond length is calculated to be 1.48 Å, in agreement with the expected bond length of H-Se (1.47) Å) [46]. In order to compare with single H adsorption on graphene layer, we also investigate the binding energy of H atom on graphene.…”

Section: Pristine Sb 2 O 2 Se 2 Single-layersupporting

confidence: 67%

Prediction of single-layer antimony oxyselenide (Sb₂O₂Se₂): metal-to-semiconductor transition via hydrogenation

Bozkurt,

Cetin,

Yagmurcukardes

2024

J. Phys.: Condens. Matter

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In this study, the structural, electronic, vibrational, and mechanical properties of single-layerAntimony Oxyselenide (Sb 2 O 2 Se 2 ) and its hydrogenated structure (Sb 2 O 2 Se 2 H 2 ) are investigatedby performing density functional theory-based first principles calculations. Geometry optimizationsreveal that single-layer Sb 2 O 2 Se 2 crystallizes in tetragonal structure which is shown to possessdynamical stability by means of phonon band dispersions. In addition, the mechanical stability ofthe predicted single layer is satisfied via the linear-elastic parameters. Electronically, it is revealedthat single-layer Sb 2 O 2 Se 2 exhibits metallic behavior whose highest occupied states are found toarise from the surface Se atoms, may be an indication for tuning the electronic features via surfacefunctionalization. For the surface modification of Sb 2 O 2 Se 2 , top of each Se atom is saturated witha H atom and fully hydrogenated single-layer Sb 2 O 2 Se 2 H 2 is shown to be an in-plane anisotropicstructure. In addition, it is found that the existence of tilted H atoms on the surface can be detectedvia Scanning Tunneling Microscopy (STM) images. Phonon band dispersion calculations indicate thedynamical stability of Sb 2 O 2 Se 2 H 2 . Mechanically stable Sb 2 O 2 Se 2 H 2 is found to possess anisotropiclinear-elastic behavior, which is much softer than its pristine structure. Moreover, electronically ametallic-to-semiconducting transition is shown to occur as the unoccupied Se-orbitals are saturatedvia H atoms. Our work offers insights into prediction of a novel single-layer material, namelySb 2 O 2 Se 2 , and reports the chemically-driven semiconducting behavior via hydrogenation, which maylead to the use of hydrogenated structure in solar cell, photoelectrode, or photocatalyst applications.

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Section: Pristine Sb 2 O 2 Se 2 Single-layersupporting

confidence: 67%

Prediction of single-layer antimony oxyselenide (Sb₂O₂Se₂): metal-to-semiconductor transition via hydrogenation

Bozkurt,

Cetin,

Yagmurcukardes

2024

J. Phys.: Condens. Matter

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Phase Equilibrium Computation for Acid Gas Mixtures Containing H ₂ S Using the CPA Equation of State

Guo

Jia

et al. 2019

The Three Sisters

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Modeling phase equilibria for acid gas mixtures using the CPA equation of state. I. Mixtures with H₂S

et al. 2010

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in Wiley Online Library (wileyonlinelibrary.com).The Cubic-Plus-Association (CPA) equation of state is applied to a large variety of mixtures containing H 2 S, which are of interest in the oil and gas industry. Binary H 2 S mixtures with alkanes, CO 2 , water, methanol, and glycols are first considered. The interactions of H 2 S with polar compounds (water, methanol, and glycols) are modeled assuming presence or not of cross-association interactions. Such interactions are accounted for using either a combining rule or a cross-solvation energy obtained from spectroscopic data. Using the parameters obtained from the binary systems, one ternary and three quaternary mixtures are considered. It is shown that overall excellent correlation for binary mixtures and satisfactory prediction results for multicomponent systems are obtained. There are significant differences between the various modeling approaches and the best results are obtained when cross association is explicitly accounted for, especially using the cross-association energy from independent experimental studies rather than from combining rules. Figure 3. H 2 S-water liquid-liquid equilibria.Experimental data 37 (points) and CPA calculations assuming that H 2 S is self-associating fluid and using 3B associating scheme (solid lines) and that H 2 S in non-self-associating fluid, but has two proton donors able to cross associate with water (dotted lines). Calculations using first and second approach.Calculations using different association schemes for H 2 S and the zeroth approach (i.e. no solvation is included and only one interaction parameter is used) described in ''The CPA Equation of State'' section (experimental data [43][44][45][46] ). d, proton donor; a, proton acceptor, %AAD ¼ 1, where X stands for pressure, P, or mole fraction, y, and n is the number of experimental data points, DT ¼ 1, where T is the temperature and n is the number of experimental data points.Â 100, where X stands for mole fractions, x or y, and n is the number of experimental data points.

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A pseudopotential study of the hydrogen bond in H2O·H2S, H2S·H2S and H2O·H2Se systems

Cited by 11 publications

References 28 publications

Prediction of single-layer antimony oxyselenide (Sb₂O₂Se₂): metal-to-semiconductor transition via hydrogenation

Prediction of single-layer antimony oxyselenide (Sb₂O₂Se₂): metal-to-semiconductor transition via hydrogenation

Phase Equilibrium Computation for Acid Gas Mixtures Containing H ₂ S Using the CPA Equation of State

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. I. Mixtures with H₂S

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A pseudopotential study of the hydrogen bond in H2O·H2S, H2S·H2S and H2O·H2Se systems

Cited by 11 publications

References 28 publications

Prediction of single-layer antimony oxyselenide (Sb2O2Se2): metal-to-semiconductor transition via hydrogenation

Prediction of single-layer antimony oxyselenide (Sb2O2Se2): metal-to-semiconductor transition via hydrogenation

Phase Equilibrium Computation for Acid Gas Mixtures Containing H 2 S Using the CPA Equation of State

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. I. Mixtures with H2S

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Prediction of single-layer antimony oxyselenide (Sb₂O₂Se₂): metal-to-semiconductor transition via hydrogenation

Prediction of single-layer antimony oxyselenide (Sb₂O₂Se₂): metal-to-semiconductor transition via hydrogenation

Phase Equilibrium Computation for Acid Gas Mixtures Containing H ₂ S Using the CPA Equation of State

Modeling phase equilibria for acid gas mixtures using the CPA equation of state. I. Mixtures with H₂S