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DFT Description on Electronic Structure and Optical Absorption Properties of Anionic S-Doped Anatase TiO2
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Understanding Structure-Dependent Catalytic Performance of Nickel Selenides for Electrochemical Water Oxidation
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Advanced Nanoarchitectures for Solar Photocatalytic Applications
inferred← citeshttps://doi.org/10.1021/jp066671mopenalex-snapshot
Studies on In(OH)ySzSolid Solutions: Syntheses, Characterizations, Electronic Structure, and Visible-Light-Driven Photocatalytic Activities
inferred← citeshttps://doi.org/10.1021/jp0756350openalex-snapshot
Understanding Photocatalytic Activity of S- and P-Doped TiO2 under Visible Light from First-Principles
inferred← citeshttps://doi.org/10.1021/jp312197gopenalex-snapshot
Anionic or Cationic S-Doping in Bulk Anatase TiO 2 : Insights on Optical Absorption from First Principles Calculations
inferred← citeshttps://doi.org/10.1021/jp4038792openalex-snapshot
Understanding Photoelectrochemical Properties of B–N Codoped Anatase TiO2 for Solar Energy Conversion
inferred← citeshttps://doi.org/10.1021/jp7110007openalex-snapshot
A Highly Efficient Visible-Light-Activated Photocatalyst Based on Bismuth- and Sulfur-Codoped TiO2
inferred← citeshttps://doi.org/10.1021/jp803939zopenalex-snapshot
Photocatalytic Degradation of 4BS Dye by N,S-Codoped TiO2 Pillared Montmorillonite Photocatalysts under Visible-Light Irradiation
inferred← citeshttps://doi.org/10.1021/jp8055015openalex-snapshot
Selective Production of Superoxide Ions and Hydrogen Peroxide over Nitrogen- and Sulfur-Doped TiO2Photocatalysts with Visible Light in Aqueous Suspension Systems
inferred← citeshttps://doi.org/10.1021/jp901034topenalex-snapshot
On the Origin of the Spectral Bands in the Visible Absorption Spectra of Visible-Light-Active TiO2 Specimens Analysis and Assignments
inferred← citeshttps://doi.org/10.1021/jp904775gopenalex-snapshot
First-Principles Study of S Doping at the Rutile TiO2 (110) Surface
inferred← citeshttps://doi.org/10.1021/jp906252ropenalex-snapshot
Band-Engineered Bismuth Titanate Pyrochlores for Visible Light Photocatalysis
inferred← citeshttps://doi.org/10.1021/jp906948aopenalex-snapshot
Density Functional Theory Study of the Adsorption and Reaction of H2S on TiO2 Rutile (110) and Anatase (101) Surfaces
inferred← citeshttps://doi.org/10.1021/jp9115035openalex-snapshot
The Origin of Visible Light Absorption in Chalcogen Element (S, Se, and Te)-Doped Anatase TiO2 Photocatalysts
inferred← citeshttps://doi.org/10.1021/la500726vopenalex-snapshot
Synthesis of a Thin-Layer MnO2 Nanosheet-Coated Fe3O4 Nanocomposite as a Magnetically Separable Photocatalyst
inferred← citeshttps://doi.org/10.1039/b821991eopenalex-snapshot
Photoelectrocatalytic materials for environmental applications
inferred← citeshttps://doi.org/10.1039/c2cp23912dopenalex-snapshot
Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis
inferred← citeshttps://doi.org/10.1039/c2cy00545jopenalex-snapshot
Enhanced visible photocatalytic activity of titania–silica photocatalysts: effect of carbon and silver doping
inferred← citeshttps://doi.org/10.1039/c3cp52269eopenalex-snapshot
Cationic–anionic mediated charge compensation on La2Ti2O7 for visible light photocatalysis
inferred← citeshttps://doi.org/10.1039/c3ta01298kopenalex-snapshot
C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study
inferred← citeshttps://doi.org/10.1039/c4ra03891fopenalex-snapshot
Analysis of sulfur modification mechanism for anatase and rutile TiO 2 by different doping modes based on GGA + U calculations
inferred← citeshttps://doi.org/10.1039/c5cp04365dopenalex-snapshot
A hybrid density functional study on the visible light photocatalytic activity of (Mo,Cr)–N codoped KNbO 3
inferred← citeshttps://doi.org/10.1039/c5sc00621jopenalex-snapshot
Three-phase junction for modulating electron–hole migration in anatase–rutile photocatalysts
inferred← citeshttps://doi.org/10.1039/c7cp06608bopenalex-snapshot
The mixing effect of organic cations on the structural, electronic and optical properties of FA x MA 1−x PbI 3 perovskites
inferred← citeshttps://doi.org/10.1039/c8ra08189aopenalex-snapshot
Electronic and optical properties of perovskite compounds MA 1−α FA α PbI 3−β X β (X = Cl, Br) explored for photovoltaic applications
inferred← citeshttps://doi.org/10.1039/c8tc04065fopenalex-snapshot
Predicted photovoltaic performance of lead-based hybrid perovskites under the influence of a mixed-cation approach: theoretical insights
inferred← citeshttps://doi.org/10.1039/c9ra06104eopenalex-snapshot
Two dimensional ZnO/AlN composites used for photocatalytic water-splitting: a hybrid density functional study
inferred← citeshttps://doi.org/10.1039/c9ra08463kopenalex-snapshot
Hydrothermal synthesis and characterization of nanostructured titanium monoxide films
inferred← citeshttps://doi.org/10.1039/d0nj00881hopenalex-snapshot
In situ construction of hybrid MnO 2 @GO heterostructures for enhanced visible light photocatalytic, anti-inflammatory and anti-oxidant activity
inferred← citeshttps://doi.org/10.1039/d0nj04827eopenalex-snapshot
Theoretical insight into the CdS/FAPbI 3 heterostructure: a promising visible-light absorber
inferred← citeshttps://doi.org/10.1039/d0nr02208jopenalex-snapshot
Semiconductor-to-conductor transition in 2D copper( ii ) oxide nanosheets through surface sulfur-functionalization
inferred← citeshttps://doi.org/10.1039/d1cy00803jopenalex-snapshot
Mechanism of surface and interface engineering under diverse dimensional combinations: the construction of efficient nanostructured MXene-based photocatalysts
inferred← citeshttps://doi.org/10.1039/d2cp00873dopenalex-snapshot
The quantum size and spin–orbit coupling effects in BiVO 4 with several atomic layers studied by density functional theory
inferred← citeshttps://doi.org/10.1039/d4cp01570copenalex-snapshot
The lead-free perovskite-based heterojunction C 2 N/CsGeI 3 : an exploration for superior visible-light absorption
inferred← citeshttps://doi.org/10.1039/d4cy01334dopenalex-snapshot
Recent progress in understanding the role of graphene oxide, TiO 2 and graphene oxide–TiO 2 nanocomposites as multidisciplinary photocatalysts in energy and environmental applications
inferred← citeshttps://doi.org/10.1039/d5ma01247copenalex-snapshot
Multifaceted advances in TiO 2 -based photocatalysts for PFAS degradation: a critical review of mechanisms, modifications, and challenges
inferred← citeshttps://doi.org/10.1039/d5nh00417aopenalex-snapshot
Ab initio perspectives on surface photocatalysis: advances, challenges, and opportunities
inferred← citeshttps://doi.org/10.1039/d5ra04739kopenalex-snapshot
Multiscale analysis of Rb 2 NaInI 6 : from electronic structure to device performance for next-generation perovskite solar cells
inferred← citeshttps://doi.org/10.1063/1.2835707openalex-snapshot
Optimizing optical absorption of TiO2 by alloying with TiS2
inferred← citeshttps://doi.org/10.1063/1.3618677openalex-snapshot
Calculations show improved photoelectrochemical performance for N, Ce, and Ce + N doped anatase TiO2
inferred← citeshttps://doi.org/10.1063/1.4983775openalex-snapshot
Potentiality of delocalized states in indium-involved amorphous silicon oxide
inferred← citeshttps://doi.org/10.1063/5.0057498openalex-snapshot
Magnetism and optical properties of LiNbO3 doped with (Fe,Ni,Ga): First-principles calculations
inferred← citeshttps://doi.org/10.1080/10667857.2016.1271861openalex-snapshot
Amorphous titania matrix impregnated with Ag nanoparticles as a highly efficient visible- and sunlight-active photocatalyst material
inferred← citeshttps://doi.org/10.1080/19443994.2013.822187openalex-snapshot
TiO2 photocatalysis: progress from fundamentals to modification technology
inferred← citeshttps://doi.org/10.1080/24701556.2018.1504071openalex-snapshot
Synthesis of nanocrystalline bismuth oxide and its visible photocatalytic activity in the degradation of an organic dye
inferred← citeshttps://doi.org/10.1088/0022-3727/46/39/395304openalex-snapshot
Equibiaxial strain: tunable electronic structure and optical properties of bulk and monolayer MoSe2
inferred← citeshttps://doi.org/10.1088/0256-307x/27/5/057103openalex-snapshot
Mechanism of Visible Photoactivity of F-Doped TiO 2
inferred← citeshttps://doi.org/10.1088/0953-8984/24/23/235501openalex-snapshot
Electronic structure and optical properties of CuAlO2under biaxial strain
inferred← citeshttps://doi.org/10.1088/0957-4484/19/18/185604openalex-snapshot
The direct synthesis of mesoporous structured MnO2/TiO2nanocomposite: a novel visible-light active photocatalyst with large pore size
inferred← citeshttps://doi.org/10.1088/1361-6463/aa9df9openalex-snapshot
Hybrid density functional study on the photocatalytic properties of AlN/MoSe 2 , AlN/WS 2 , and AlN/WSe 2 heterostructures
inferred← citeshttps://doi.org/10.1088/1361-648x/ab33c3openalex-snapshot
Rotational design of BP/XY 2 (X = Mo, W; Y = S, Se) composites for overall photocatalytic water-splitting
inferred← citeshttps://doi.org/10.1088/1361-6528/abb15aopenalex-snapshot
Two dimensional CdS/ZnO type-II heterostructure used for photocatalytic water-splitting
inferred← citeshttps://doi.org/10.1088/1402-4896/ad72a1openalex-snapshot
Construction of CdS/SnSSe heterostructures for direct Z-scheme photocatalysis: a first-principles computational study
inferred← citeshttps://doi.org/10.1088/2515-7639/ab084bopenalex-snapshot
From DFT to machine learning: recent approaches to materials science–a review
inferred← citeshttps://doi.org/10.1103/physrevb.76.195201openalex-snapshot
Origin of the photoactivity in boron-doped anatase and rutile TiO2 calculated from first principles
inferred← citeshttps://doi.org/10.1103/physrevb.86.205112openalex-snapshot
Range-separated hybrid exchange-correlation functional analyses of anatase TiO 2 doped with W, N, S, W/N, or W/S
inferred← citeshttps://doi.org/10.1134/s0023158418040158openalex-snapshot
Fluorinated Mesoporous Anatase TiO2 Microspheres with High Surface and Enhanced Photocatalytic Activity for the Degradation of Methyl Orange
inferred← citeshttps://doi.org/10.1142/s0219633614500345openalex-snapshot
The study on the geometry and electronic properties of ( WO 3)x/( TiO 2)y heterostructure by using the layered structural model
inferred← citeshttps://doi.org/10.1155/2012/453018openalex-snapshot
Photocatalytical Properties and Theoretical Analysis of N, Cd-Codoped TiO2Synthesized by Thermal Decomposition Method
inferred← citeshttps://doi.org/10.1155/2018/7506151openalex-snapshot
C-, N-, S-, and F-Doped Anatase TiO2 (101) with Oxygen Vacancies: Photocatalysts Active in the Visible Region
inferred← citeshttps://doi.org/10.1177/0003702819833702openalex-snapshot
Ultraviolet Spectral Analysis and Quantitative Detection of Heptafluoroisobutyronitrile (C 4 F 7 N) in a C 4 F 7 N–Carbon Dioxide (CO 2 ) Gas Mixture
inferred← citeshttps://doi.org/10.1246/cl.2007.330openalex-snapshot
Photoelectrochemical Properties of the Sulfur-doped TiO2 Film Electrodes: Characterization of the Doped States by Means of the Photocurrent Measurements
inferred← citeshttps://doi.org/10.12693/aphyspola.129.8openalex-snapshot
Ab Initio Investigation on the Effect of Transition Metals Doping and Vacancies in WO3
inferred← citeshttps://doi.org/10.1515/ntrev-2020-0085openalex-snapshot
Theoretical calculation of a TiO 2 -based photocatalyst in the field of water splitting: A review
inferred← citeshttps://doi.org/10.2478/s13536-013-0132-6openalex-snapshot
Preparation, characterization and photocatalytic performances of materials based on CS2-modified titanate nanotubes
inferred← citeshttps://doi.org/10.32657/10356/48665openalex-snapshot
Development of visible light active sodium tantalate photocatalyst for hydrogen generation
inferred← citeshttps://doi.org/10.3389/fmats.2021.721101openalex-snapshot
Ultrafast Broadband Nonlinear Optical Response in Co-Doped Sb2Se3 Nanofilms at Near-Infrared
inferred← citeshttps://doi.org/10.3390/catal10090972openalex-snapshot
Review of First-Principles Studies of TiO2: Nanocluster, Bulk, and Material Interface
inferred← citeshttps://doi.org/10.3390/catal7070214openalex-snapshot
Sulfur-Doped TiO2: Structure and Surface Properties
inferred← citeshttps://doi.org/10.3390/computation13070170openalex-snapshot
First-Principles Insights into Mo and Chalcogen Dopant Positions in Anatase, TiO2
inferred← citeshttps://doi.org/10.3390/ma12182910openalex-snapshot
Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
inferred← citeshttps://doi.org/10.3390/molecules24224156openalex-snapshot
Passivating Surface States on Water Splitting Cuprous Oxide Photocatalyst with Bismuth Decoration
inferred← citeshttps://doi.org/10.3390/molecules29122793openalex-snapshot
Two-Dimensional GeC/MXY (M = Zr, Hf; X, Y = S, Se) Heterojunctions Used as Highly Efficient Overall Water-Splitting Photocatalysts
inferred← citeshttps://doi.org/10.3390/nano10091776openalex-snapshot
A Facile and Controllable Vapor-Phase Hydrothermal Approach to Anionic S2−-doped TiO2 Nanorod Arrays with Enhanced Photoelectrochemical and Photocatalytic Activity
inferred← citeshttps://doi.org/10.3390/nano9020244openalex-snapshot
Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C3N4: A Hybrid Density Functional Study
inferred← citeshttps://doi.org/10.51316/jca.2022.035openalex-snapshot
Degradation of recalcitrant organic pollutants by modified TiO2 photocatalysts
inferred← citeshttps://doi.org/10.5772/intechopen.72020openalex-snapshot
The DFT+U: Approaches, Accuracy, and Applications
inferred← citeshttps://doi.org/10.7498/aps.64.124210openalex-snapshot
First-principles study of the electronic structures and absorption spectrum of Fe:Mg:LiNbO3 crystals
inferred← citeshttps://doi.org/10.7498/aps.66.024208openalex-snapshot
First-principles study on the electronic structures and the absorption spectra of In: Mn: LiNbO3 crystals
inferred← citeshttps://doi.org/10.7498/aps.66.188802openalex-snapshot
First principle study of ternary combined-state and electronic structure in amorphous silica
inferred← citeshttps://doi.org/10.7498/aps.68.20190575openalex-snapshot
First-principles study of Fe:Mg:LiTaO3 crystals
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