Effect of intrinsic point defects on the catalytic and electronic properties of Cu2WS4

[1]  R. Rao,et al.  High-Pressure Properties of Wolframite-Type ScNbO4 , 2022, The Journal of Physical Chemistry C.

[2]  Longlong Wang,et al.  Metastable Facet-Controlled Cu2WS4 Single Crystals with Enhanced Adsorption Activity for Gaseous Elemental Mercury. , 2021, Environmental science & technology.

[3]  Vei Wang,et al.  VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code , 2019, Comput. Phys. Commun..

[4]  Xiaohui Qiu,et al.  Multiphonon Raman Scattering and Strong Electron-Phonon Coupling in 2D Ternary Cu2MoS4 Nanoflakes. , 2020, The journal of physical chemistry letters.

[5]  N. F. Andrade Neto,et al.  Influence of pH variation on CuWO4, CuWO4/WO3 and CuWO4/CuO structures stabilization: study of the photocatalytic properties under sunlight , 2020, Journal of Materials Science: Materials in Electronics.

[6]  Shilin Chen,et al.  Heavy Metal Contaminations in Herbal Medicines: Determination, Comprehensive Risk Assessments, and Solutions , 2020, Frontiers in Pharmacology.

[7]  W. Yin,et al.  Double perovskite Ba2BiTaO6 as a promising p-type transparent conductive oxide: A first-principles defect study , 2020 .

[8]  Ying Dai,et al.  Single-Layer Cu2WS4 with Promising Electrocatalytic Activity towards Hydrogen Evolution Reaction. , 2019, ACS applied materials & interfaces.

[9]  Haotian Wang,et al.  The Role of Defect Sites in Nanomaterials for Electrocatalytic Energy Conversion , 2019, Chem.

[10]  X. Xia,et al.  High-Performance Ru@C4N Electrocatalyst for Hydrogen Evolution Reaction in Both Acidic and Alkaline Solutions. , 2019, ACS applied materials & interfaces.

[11]  Ying Dai,et al.  Computational Screening of Defective Group IVA Monochalcogenides as Efficient Catalysts for Hydrogen Evolution Reaction , 2019, The Journal of Physical Chemistry C.

[12]  Zhonghua Zhu,et al.  Plasma-Triggered Synergy of Exfoliation, Phase Transformation, and Surface Engineering in Cobalt Diselenide for Enhanced Water Oxidation. , 2018, Angewandte Chemie.

[13]  Nathan C Frey,et al.  Prediction of Enhanced Catalytic Activity for Hydrogen Evolution Reaction in Janus Transition Metal Dichalcogenides. , 2018, Nano letters.

[14]  Ru Chen,et al.  Plasma‐Assisted Synthesis and Surface Modification of Electrode Materials for Renewable Energy , 2018, Advanced materials.

[15]  Ho Won Jang,et al.  Role of Hyper-Reduced States in Hydrogen Evolution Reaction at Sulfur Vacancy in MoS2 , 2018 .

[16]  Maciej Haranczyk,et al.  PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators , 2016, Comput. Phys. Commun..

[17]  M. Zubkins,et al.  A comparative study of heterostructured CuO/CuWO 4 nanowires and thin films , 2017 .

[18]  Mingwei Chen,et al.  Coral-Shaped MoS2 Decorated with Graphene Quantum Dots Performing as a Highly Active Electrocatalyst for Hydrogen Evolution Reaction. , 2017, ACS applied materials & interfaces.

[19]  W. Lau,et al.  Nanopolygons of Monolayer MS2: Best Morphology and Size for HER Catalysis. , 2017, Nano letters.

[20]  Wenguang Zhu,et al.  Superior Electrical Conductivity in Hydrogenated Layered Ternary Chalcogenide Nanosheets for Flexible All-Solid-State Supercapacitors. , 2016, Angewandte Chemie.

[21]  Charlie Tsai,et al.  Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies. , 2016, Nature materials.

[22]  I. Tanaka,et al.  First principles phonon calculations in materials science , 2015, 1506.08498.

[23]  Yao Zheng,et al.  Advancing the electrochemistry of the hydrogen-evolution reaction through combining experiment and theory. , 2015, Angewandte Chemie.

[24]  Aron Walsh,et al.  Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds , 2014, Comput. Phys. Commun..

[25]  Chang Woo Kim,et al.  Facile preparation of p-CuO and p-CuO/n-CuWO4 junction thin films and their photoelectrochemical properties , 2012 .

[26]  Lixian Sun,et al.  Size effect of graphene on electrocatalytic activation of oxygen. , 2011, Chemical communications.

[27]  Stefan Grimme,et al.  Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..

[28]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[29]  J. Nørskov,et al.  Computational high-throughput screening of electrocatalytic materials for hydrogen evolution , 2006, Nature materials.

[30]  John S. O. Evans,et al.  The synthesis and characterisation of Cu2MX4(M = W or Mo; X = S, Se or S/Se) materials prepared by a solvothermal method , 2005 .

[31]  Thomas Bligaard,et al.  Trends in the exchange current for hydrogen evolution , 2005 .

[32]  H. Jónsson,et al.  Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode , 2004 .

[33]  G. Scuseria,et al.  Hybrid functionals based on a screened Coulomb potential , 2003 .

[34]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[35]  A. Stacy,et al.  A New Layered Ternary Sulfide: Formation of Cu2WS4 by Reaction of WS 42− and Cu+ Ions , 1993 .

[36]  M. Klein,et al.  Nosé-Hoover chains : the canonical ensemble via continuous dynamics , 1992 .

[37]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[38]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .