Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Pyrite (FeS) is a semiconductor mineral with electronic structural properties that are heavily influenced by trace elements in its composition. It has been demonstrated experimentally that the reduction of Fe ions is significantly enhanced in the presence of trace arsenic (As) atoms in FeS. Using density functional theory calculations, we compare the geometric and electronic structural properties of pure and As-doped (110) pyrite surfaces. The interaction of the Fe ion, a common oxidant of sulfides in acidic solution and acid mine drainage, with the aforementioned surfaces is thoroughly investigated. The findings reveal that the addition of an As atom alters the electronic structure of pyrite and decreases its band gap. The adsorption energy of the Fe ion on As-doped pyrite is greater than that on pure pyrite. The calculated Gibbs free energy changes show that the reduction of Fe to Fe ion on the As-modified surface is thermodynamically more favorable than on pure pyrite.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.jmgm.2021.108040 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Tuning the Electronic Structure in the MoS/SrTiO Heterojunction via Phase Evolution of the SrTiO Substrate.
ACS Nano
September 2025
Department of Chemical Physics, Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China.
The coupling between transition metal dichalcogenides (TMDCs) and SrTiO has recently emerged as a fertile platform for discovering interfacial phenomena, where particle interactions, lattice coupling, and dielectric screening give rise to interesting physical effects. These hybrid systems hold significant promise for two-dimensional (2D) electronics, ferroelectric state control, and metastable phase engineering. However, effective modulation of the interfacial electronic structure remains a critical challenge.
View Article and Find Full Text PDFMolecular Plasmonic Cavities.
Nano Lett
September 2025
Department of Physics, Columbia University, New York, New York 10027, United States.
Graphene-based photonic structures have emerged as fertile ground for the controlled manipulation of surface plasmon polaritons (SPPs), providing a two-dimensional platform with low optoelectronic losses. In principle, nanostructuring graphene can enable further confinement of nanolight─enhancing light-matter interactions in the form of SPP cavity modes. In this study, we engineer nanoscale plasmonic cavities composed of self-assembled C arrays on graphene.
View Article and Find Full Text PDFA flexible linear circular bipolarization conversion metasurface based on graphene.
Phys Chem Chem Phys
September 2025
School of Electrical and Automation Engineering, Suzhou University of Technology, Suzhou, 215506, China.
A flexible bipolarization conversion metasurface based on graphene is proposed in this paper, which can achieve single-band linear-to-linear (LTL) and dual-band linear-to-circular (LTC) polarization conversion. The polarization conversion ratio (PCR) and axial ratio (AR) are dynamically regulated by varying the sheet resistance () of graphene. When = 1400 Ω Sq, the designed metasurface achieves a single-band LTL polarization conversion of 7.
View Article and Find Full Text PDFDesign of Z-scheme WSSe-XS (X = Zr and Hf) heterostructures as photocatalysts for efficient solar water splitting.
Phys Chem Chem Phys
September 2025
Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China.
Transition metal dichalcogenides (TMDs) have been extensively studied as efficient photocatalysts for water splitting. However, the utilization efficiency of photogenerated carriers remains a major limitation for their practical applications. An effective approach to address this issue is the construction of Z-scheme heterostructures.
View Article and Find Full Text PDFGeometrical Isotope Effects on Chemical Bonding in Hydrogen Bonded Systems: Combining Nuclear-Electronic Orbital DFT and Energy Decomposition Analysis.
J Comput Chem
September 2025
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Leipzig University, Leipzig, Germany.
We investigated primary and secondary geometric isotope effects (H, D, T) on charge-inverted hydrogen bonds (CIHB) and dihydrogen bonds (DHB) using nuclear-electronic orbital density functional theory (NEO-DFT). The dianionic but electrophilic boron cluster [BH] served as a bonding partner, exhibiting a negatively polarized hydrogen atom in the BH bond. CIHB systems included interactions with Lewis acids (AlH, BH, GaH) and carbenes (CF, CCl, CBr), while DHBs were analyzed with NH, HF, HCl, and HBr.
View Article and Find Full Text PDF