☆ 4.6 Article

Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

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。

Article Materials Science, Multidisciplinary

Effect of intrinsic point defects on the catalytic and electronic properties of Cu2WS4 single layer: Ab initio calculations

Tarik Ouahrani et al.

Summary: The challenges brought by climate change call for the improvement and discovery of materials for green technology development. This study investigates the role of anionic and cationic vacancy defects and the nature of active sites in the catalytic activation of Cu2WS4 single layers. By using density functional theory calculations, the stability of pristine and defective structures of Cu2WS4 has been thoroughly studied. The formation enthalpy analysis indicates that Cu vacancy is the most favorable chemically, while the adsorption energy shows that the presence of such vacancies slightly enhances the hydrogen evolution reaction. On the other hand, the formation of an S vacancy considerably magnifies the same reaction in Cu2WS4 single layers.

PHYSICAL REVIEW MATERIALS (2023)

添加到收藏夹

Article Chemistry, Physical

Enhancing efficiency of the ternary tri- chalcogenide MnPSe3 towards hydrogen evolution reaction by activating its basal plane

Megha et al.

Summary: The feasibility of activating the basal planes of MnPSe3 for hydrogen evolution reaction (HER) by internal regulation of substitutional doping is studied. The activity of the planes is significantly improved by certain dopants, as indicated by the calculated change in H adsorption free energy ΔGH* values. The formation energy of each material is calculated to check the energetic favorability of such substitutional doping, and the activity enhancement at different dopant concentrations is also tested. Three elements, Sc, Y, and Mo, out of a total of 19, are found to activate the basal planes with ΔGH* values of 0.24, 0.18, and 0.23 eV, respectively, suggesting the potential for increasing the efficiency of MnPSe3 as an HER catalyst. An interesting correlation between the electronic densities of states and the calculated ΔGH* values is also observed.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2023)

添加到收藏夹

Article Materials Science, Multidisciplinary

High-pressure effect on the superconductivity of NaAlGe and pressure-induced structural phase transition

E. Karaca et al.

Summary: The structural, electronic, phonon, and electron-phonon properties of NaAlGe under high pressure were investigated using density-functional theory simulations. It was found that the electronic states near the Fermi level, responsible for electrical conductivity, are mainly composed of Ge 4d states. The largest contribution to the average electron-phonon coupling parameter comes from Ge-related vibrations, with a calculated value of approximately 0.609. The superconducting critical temperature at ambient pressure was calculated to be 2.31 K, consistent with the experimentally obtained value of 1.80 K. Increasing pressure leads to a decrease in the electronic density of states at the Fermi energy (DOS) and superconductivity is suppressed at 12 GPa. The phonon dispersion at different pressures indicates a dynamical instability at 13 GPa, suggesting a structural phase transition. The high-pressure phase is proposed to be orthorhombic with space group Pnma and does not exhibit superconductivity. The pressure dependence of unit-cell parameters, Raman- and infrared-active phonons of both low-pressure and high-pressure phases is also reported.

RESULTS IN PHYSICS (2023)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electronic structure of two-dimensional-layered PbTiO3 perovskite crystal: an extended tight-binding study based on DFT

Fatih Ahmet Celik

Summary: The electronic structure of bulk and slab PbTiO3 perovskite crystal is investigated using extended-tight binding calculations. It is found that the bandgap of bulk PbTiO3 is 4.3 eV, in good agreement with experimental data. For slab PbTiO3 with different layers, the bandgap decreases as the number of layers increases. The total and partial density of states for the slab, as well as the surface formation energies, are discussed.

BULLETIN OF MATERIALS SCIENCE (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Freestanding perovskite oxide monolayers as two-dimensional semiconductors

Xiang-Bo Xiao et al.

Summary: Researchers have discovered three stable freestanding oxide 2D monolayers using first-principles method, which are wide-gap semiconductors with large out-of-plane dipoles. The optical properties of these monolayers have been investigated and compared with graphene and MoS2. These findings are believed to be useful in novel electronic and optoelectronic devices utilizing emerging phenomena in perovskite oxide heterostructures.

NANOTECHNOLOGY (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Lead-Free Metal Halide Perovskites for Hydrogen Evolution from Aqueous Solutions

Vincenza Armenise et al.

Summary: The exploitation of metal halide perovskites (MHPs) represents a significant frontier in photovoltaic technologies, with potential applications in solar-driven photocatalysis, particularly in efficient hydrogen (H-2) production. Emphasis is placed on lead-free materials to address environmental concerns, highlighting the importance of material composition/structure in catalytic processes for future expansion in light-driven catalysts working in aqueous environments.

NANOMATERIALS (2021)

添加到收藏夹

Article Nanoscience & Nanotechnology

Fighting Health Hazards in Lead Halide Perovskite Optoelectronic Devices with Transparent Phosphate Salts

Endre Horvath et al.

Summary: Organic-inorganic lead halide perovskite solar cells have high efficiency but face challenges due to their lead content, which can be harmful to the environment and human health. Researchers propose a solution by incorporating phosphate salts into photovoltaic devices to prevent lead from spreading into the environment, potentially reducing the environmental risk of lead halide perovskite solar cells.

ACS APPLIED MATERIALS & INTERFACES (2021)

添加到收藏夹

Article Chemistry, Physical

How Stable Are 2H-MoS2 Edges under Hydrogen Evolution Reaction Conditions?

Nawras Abidi et al.

Summary: Transition-metal dichalcogenides like MoS2 are promising electrocatalysts for hydrogen production via the HER, with the 50%S S-edge potentially being active for HER. Adsorbed hydrogen on MoS2 interacts with sulfur to form HER-active sites, with the presence of water and OH influencing the stability and evolution of the edges over time.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Review Chemistry, Physical

Emerging perovskite monolayers

Antonio Gaetano Ricciardulli et al.

Summary: In recent years, the library of 2D materials has been enriched with novel crystal architectures endowed with diverse functionalities. Perovskites, including metal-halide and oxide systems, provide access to a myriad of properties through molecular engineering. By reducing the dimensionality of perovskites to two-dimensional monolayers, new physics and next-generation multifunctional devices are expected to be revealed.

NATURE MATERIALS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

2D Perovskite Sr2Nb3O10 for High-Performance UV Photodetectors

Siyuan Li et al.

ADVANCED MATERIALS (2020)

添加到收藏夹

Article Chemistry, Physical

Why are MoS2 monolayers not a good catalyst for the oxygen evolution reaction?

Estefania German et al.

APPLIED SURFACE SCIENCE (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Effects of fossil fuel and total anthropogenic emission removal on public health and climate

J. Lelieveld et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Freestanding crystalline oxide perovskites down to the monolayer limit

Dianxiang Ji et al.

NATURE (2019)

添加到收藏夹

Article Chemistry, Physical

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Kiran Mathew et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Two-dimensional silicon carbide structure under uniaxial strains, electronic and bonding analysis

Salim Belarouci et al.

COMPUTATIONAL MATERIALS SCIENCE (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites

Lu Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Enhanced hydrogen evolution reaction activity of hydrogen-annealed vertical MoS2 nanosheets

Mengci He et al.

RSC ADVANCES (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields

Christoph Freysoldt et al.

PHYSICAL REVIEW B (2018)

添加到收藏夹

Article Chemistry, Physical

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

Joseph A. Gauthier et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

添加到收藏夹

Article Chemistry, Physical

New insight into the structural evolution of PbTiO3: an unbiased structure search

Cheng Lu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

All The Catalytic Active Sites of MoS2 for Hydrogen Evolution

Guoqing Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

添加到收藏夹

Article Nanoscience & Nanotechnology

First principles phonon calculations in materials science

Atsushi Togo et al.

SCRIPTA MATERIALIA (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Perovskite Oxide Nanosheets with Tunable Band-Edge Potentials and High Photocatalytic Hydrogen-Evolution Activity

Kazuhiko Maeda et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

添加到收藏夹

Article Chemistry, Physical

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Kiran Mathew et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Physics, Applied

Intrinsic dielectric frequency dependent spectrum of a single domain tetragonal BaTiO3

Shuangyi Liu et al.

JOURNAL OF APPLIED PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides

Monica Garcia-Mota et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

添加到收藏夹

Article Physics, Condensed Matter

First and second harmonic generation of the XAl2Se4 (X=Zn,Cd,Hg) defect chalcopyrite compounds

Tank Ouahrani et al.

PHYSICA B-CONDENSED MATTER (2012)

添加到收藏夹

Article Physics, Multidisciplinary

Effect of pressure on the global and local properties of cubic perovskite crystals

Tarik Ouahrani et al.

PHYSICA SCRIPTA (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Biornimetic hydrogen evolution:: MoS2 nanoparticles as catalyst for hydrogen evolution

B Hinnemann et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

添加到收藏夹

Article Electrochemistry

Trends in the exchange current for hydrogen evolution

JK Norskov et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)

添加到收藏夹

Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

添加到收藏夹

Article Environmental Sciences

Greenhouse gas emissions from mechanical and biological waste treatment of municipal waste

J Clemens et al.

ENVIRONMENTAL TECHNOLOGY (2003)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.