标题
Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 40, Pages 27478-27488
出版商
Royal Society of Chemistry (RSC)
发表日期
2017-09-14
DOI
10.1039/c7cp04413e
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Enhanced Photoresponse of FeS2Films: The Role of Marcasite-Pyrite Phase Junctions
- (2016) Longfei Wu et al. ADVANCED MATERIALS
- DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)
- (2016) N. Y. Dzade et al. JOURNAL OF CHEMICAL PHYSICS
- Early Oxidation Processes on the Greigite Fe3S4(001) Surface by Water: A Density Functional Theory Study
- (2016) David Santos-Carballal et al. Journal of Physical Chemistry C
- DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS)
- (2016) N. Y. Dzade et al. Journal of Physical Chemistry C
- Pyrite Oxidation Mechanism by Oxygen in Aqueous Medium
- (2016) Egon Campos Dos Santos et al. Journal of Physical Chemistry C
- Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study
- (2016) N. Y. Dzade et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study
- (2016) A. Roldan et al. PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Marcasite revisited: Optical absorption gap at room temperature
- (2016) C. Sánchez et al. SOLID STATE COMMUNICATIONS
- Direct Chemical Vapor Deposition Synthesis of Phase-Pure Iron Pyrite (FeS2) Thin Films
- (2015) Leith Samad et al. CHEMISTRY OF MATERIALS
- Electronic structures of bare and terephthalic acid adsorbed TiO2(110)-(1 × 2) reconstructed surfaces: origin and reactivity of the band gap states
- (2015) Wenhua Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Stability, equilibrium morphology and hydration of ZrC(111) and (110) surfaces with H2O: a combined periodic DFT and atomistic thermodynamic study
- (2015) Eric Osei-Agyemang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Colloidal synthesis of marcasite FeS2 nanoparticles with improved electrochemical performance
- (2015) Tingting Li et al. RSC Advances
- Synthesis, characterization and processing of cubic iron pyrite nanocrystals in a photovoltaic cell
- (2014) M. Alam Khan et al. MATERIALS CHEMISTRY AND PHYSICS
- Band gap engineering of FeS2 under biaxial strain: a first principles study
- (2014) Pin Xiao et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces
- (2014) Nelson Dzade et al. Minerals
- Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
- (2013) Burak Himmetoglu et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4
- (2013) A. Roldan et al. JOURNAL OF CHEMICAL PHYSICS
- The Role of Hydrogen Bonding and Proton Transfer in the Formation of Uracil Networks on the Gold (100) Surface: A Density Functional Theory Approach
- (2013) Simona Irrera et al. Journal of Physical Chemistry C
- Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study
- (2013) Vijay Kumar Gudelli et al. Journal of Physical Chemistry C
- Catalytic Dissociation of Water on the (001), (011), and (111) Surfaces of Violarite, FeNi2S4: A DFT-D2 Study
- (2013) Saima Haider et al. Journal of Physical Chemistry C
- Iron Pyrite Thin Films Synthesized from an Fe(acac)3 Ink
- (2013) Sean Seefeld et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Synthesis of iron pyrite nanocrystals utilizing trioctylphosphine oxide (TOPO) for photovoltaic devices
- (2013) S.C. Mangham et al. MATERIALS LETTERS
- First-principles studies of FeS2using many-body perturbation theory in theG0W0approximation
- (2013) Timo Schena et al. PHYSICAL REVIEW B
- First-principles study of high-pressure stability, structure, and elasticity of FeS2 polymorphs
- (2013) Shanqi Liu et al. PHYSICS AND CHEMISTRY OF MINERALS
- Synthesis, Characterization and Optical Properties of Novel Hierarchical Flower Like Pyrite FeS2 Particles for Low Cost Photovoltaics
- (2013) Priya Kush et al. Science of Advanced Materials
- Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study
- (2013) Mette S. Schmøkel et al. Chemical Science
- Iron Pyrite Nanocubes: Size and Shape Considerations for Photovoltaic Application
- (2012) H. Alex Macpherson et al. ACS Nano
- Elastic, phonon and thermodynamic properties of Mg–Ga compounds from first-principles calculations
- (2012) Qiannan Gao et al. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
- Controlling morphology and phase of pyrite FeS2 hierarchical particles via the combination of structure-direction and chelating agents
- (2012) Leize Zhu et al. CRYSTENGCOMM
- Periodic DFT Study of the Tetragonal ZrO2 Nanocrystals: Equilibrium Morphology Modeling and Atomistic Surface Hydration Thermodynamics
- (2012) Witold Piskorz et al. Journal of Physical Chemistry C
- Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation
- (2012) Patrick H.-L. Sit et al. Journal of Physical Chemistry Letters
- Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen
- (2012) Jun Hu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- First-principles studies of the electronic properties of native and substitutional anionic defects in bulk iron pyrite
- (2012) Jun Hu et al. PHYSICAL REVIEW B
- Effect of surface stoichiometry on the band gap of the pyrite FeS2(100) surface
- (2012) Y. N. Zhang et al. PHYSICAL REVIEW B
- Shape-Controlled Nanocrystals for Catalytic Applications
- (2011) Hyunjoo Lee et al. CATALYSIS SURVEYS FROM ASIA
- Air Stable, Photosensitive, Phase Pure Iron Pyrite Nanocrystal Thin Films for Photovoltaic Application
- (2011) Yu Bi et al. NANO LETTERS
- First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance
- (2011) Ruoshi Sun et al. PHYSICAL REVIEW B
- Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations
- (2010) A.J. Wang et al. COMPUTATIONAL MATERIALS SCIENCE
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Colloidal Iron Pyrite (FeS2) Nanocrystal Inks for Thin-Film Photovoltaics
- (2010) James Puthussery et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Density functional theory study of clean, hydrated, and defective alumina(11¯02)surfaces
- (2010) Sara E. Mason et al. PHYSICAL REVIEW B
- Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite
- (2010) D. Spagnoli et al. PHYSICAL REVIEW B
- Impact of surface chemistry
- (2010) G. A. Somorjai et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Surfactant-Assisted Hydrothermal Synthesis of Single phase Pyrite FeS2Nanocrystals
- (2009) Cyrus Wadia et al. CHEMISTRY OF MATERIALS
- Towards the computational design of solid catalysts
- (2009) J. K. Nørskov et al. Nature Chemistry
- Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles
- (2009) Nicholas E. Singh-Miller et al. PHYSICAL REVIEW B
- Anatase shows its reactive side
- (2008) Annabella Selloni NATURE MATERIALS
- Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001): A density functional theory study
- (2008) Danny E. P. Vanpoucke et al. PHYSICAL REVIEW B
- Work function anisotropy and surface stability of half-metallicCrO2
- (2008) J. J. Attema et al. PHYSICAL REVIEW B
- Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26–52K superconducting materials from first principles
- (2008) I.R. Shein et al. SCRIPTA MATERIALIA
- Surface reactivity of pyrite and related sulfides
- (2008) R MURPHY et al. SURFACE SCIENCE REPORTS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started