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Literature DB >> 34031733

Computational study of H₂S adsorption on the pristine and transitional metal-doped phosphorene.

Masoumeh Molaei¹, Saeid Alipour², Ehsan Targholi², Razieh Farahati¹, S Morteza Mousavi-Khoshdel³.

Abstract

This study aimed to investigate the H2S molecule adsorption on the pristine and X-doped phosphorene (X = first-row transition metal) using DFT+U method. The doping of X atoms on the phosphorene has been evaluated from energetic and electronics aspects. The binding energy values and the results of projected density of states (PDOS) analysis revealed that Ti-, V-, Fe-, and Sc-doped phosphorene have more capability to adsorb H2S molecule in comparison with other systems. Moreover, the cohesive energy values showed that these (Ti, V, Fe, and Sc) doped surfaces are also energetically feasible.

Entities: Chemical

Keywords: Black phosphorene; Cohesive energy; H2S adsorption; Metal-doped phosphorene

Year: 2021 PMID： 34031733 DOI： 10.1007/s00894-021-04787-0

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

12 in total

Review 1. Hydrogen sulfide: advances in understanding human toxicity.

Authors: Tee L Guidotti
Journal: Int J Toxicol Date: 2010-11-12 Impact factor: 2.032

2. Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells.

Authors: Jun Dai; Xiao Cheng Zeng
Journal: J Phys Chem Lett Date: 2014-03-26 Impact factor: 6.475

3. Ambipolar phosphorene field effect transistor.

Authors: Saptarshi Das; Marcel Demarteau; Andreas Roelofs
Journal: ACS Nano Date: 2014-10-23 Impact factor: 15.881

4. Photoluminescence quenching and charge transfer in artificial heterostacks of monolayer transition metal dichalcogenides and few-layer black phosphorus.

Authors: Jiangtan Yuan; Sina Najmaei; Zhuhua Zhang; Jing Zhang; Sidong Lei; Pulickel M Ajayan; Boris I Yakobson; Jun Lou
Journal: ACS Nano Date: 2015-01-13 Impact factor: 15.881

1. Elucidating the Ambient Stability and Gas Sensing Mechanism of Nickel-Decorated Phosphorene for NO₂ Detection: A First-Principles Study.

Authors: Soufiane Krik; Matteo Valt; Andrea Gaiardo; Barbara Fabbri; Elena Spagnoli; Maria Caporali; Cesare Malagù; Pierluigi Bellutti; Vincenzo Guidi
Journal: ACS Omega Date: 2022-03-10

1 in total

Computational study of H₂S adsorption on the pristine and transitional metal-doped phosphorene.

Review 1. Hydrogen sulfide: advances in understanding human toxicity.

2. Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells.

3. Ambipolar phosphorene field effect transistor.

4. Photoluminescence quenching and charge transfer in artificial heterostacks of monolayer transition metal dichalcogenides and few-layer black phosphorus.

5. Strain-induced gap modification in black phosphorus.

6. Semiconducting layered blue phosphorus: a computational study.

7. Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus.

8. Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics.

9. Polarized photocurrent response in black phosphorus field-effect transistors.

10. Photovoltaic effect in few-layer black phosphorus PN junctions defined by local electrostatic gating.

1. Elucidating the Ambient Stability and Gas Sensing Mechanism of Nickel-Decorated Phosphorene for NO₂ Detection: A First-Principles Study.