Journal Article10.1016/J.APSUSC.2018.12.206
Mo isolated single atoms on S, N-codoped carbon as efficient catalyst for hydrogen evolution reaction: A theoretical evaluation
54
TL;DR: In this paper, the influence of the N dopent concentration and the sites of S atom doping on the HER performance was investigated by performing comprehensive density functional theory (DFT) computations.
read more
About: This article is published in Applied Surface Science. The article was published on 15 Apr 2019. The article focuses on the topics: Heteroatom & Electrocatalyst.
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance.
TL;DR: An overview of recent progress in investigations of graphene-based SACs is provided, selectively focusing on the stability of metal single-atoms anchored on different sites of graphene support and the catalytic performances of graphene theses for different chemical reactions, including thermocatalysis and electrocatalysis.
481
Boosting Selective Nitrogen Reduction via Geometric Coordination Engineering on Single-Tungsten-Atom Catalysts
TL;DR: In this paper, a new kind of single-atom catalysts with oxygen and nitrogen coordination (W-NO/NC) and a high metal loading over 10 wt% is facilely prepared by introducing an oxygen-bridged [WO4 ] tetrahedron.
166
Single‐Atom Catalysts for Hydrogen Generation: Rational Design, Recent Advances, and Perspectives
Chenyu Zhang,Hou Wang,Han-Qin Yu,Kaixin Yi,Wei Zhang,Xingzhong Yuan,Jinhui Huang,Yaocheng Deng,Guangming Zeng +8 more
TL;DR: In this article , the potential mechanisms in the rational design of single-atom catalysts, including active sites, coordination configuration, mass loading, heteroatom-doping, and metal−support interaction, are reviewed to give a proposal on how to immobilize the atomic active sites and modulate the geometric/electronic structures of SACs.
87
Functional role of single-atom catalysts in electrocatalytic hydrogen evolution: Current developments and future challenges
TL;DR: In this article , a comprehensive and critical review of single-atom catalysts for electrocatalytic hydrogen evolution reaction (HER) is presented, where three key aspects of SACs (stabilization, metal-support interaction, and coordination environment) are discussed.
87
References
High intrinsic catalytic activity of two-dimensional boron monolayers for the hydrogen evolution reaction
TL;DR: In this paper, the authors explore the possibility of boron monolayers (BMs) as electrocatalysts for the hydrogen evolution reaction (HER) by first-principles methods.
134
Assessing carbon-based anodes for lithium-ion batteries: a universal description of charge-transfer binding.
TL;DR: D density functional theory calculations are used to investigate the interactions of Li with a wide variety of sp(2) C substrates, including pristine, defective, and strained graphene, planar C clusters, nanotubes, C edges, and multilayer stacks, and suggest specific guidelines for designing more effective C-based anodes.
•Posted Content
High Intrinsic Catalytic Activity of Two-Dimensional Boron Monolayers for Hydrogen Evolution Reaction
TL;DR: Calculations show that BMs are active catalysts for HER with nearly zero free energy of hydrogen adsorption, metallic conductivity and plenty of active sites in the basal plane.
58
Unveiling Adsorption Mechanisms of Elemental Mercury on Defective Boron Nitride Monolayer: A Computational Study
TL;DR: In this paper, the authors systematically studied the adsorption of Hg0 on several experimentally available hexagonal boron nitride (h-BN) nanosheets with no defects.
31
Introduction to Solid State Physics
Charles Kittel,J. F. Masi +1 more
Abstract: Mathematical Introduction Acoustic Phonons Plasmons, Optical Phonons, and Polarization Waves Magnons Fermion Fields and the Hartree-Fock Approximation Many-body Techniques and the Electron Gas Polarons and the Electron-phonon Interaction Superconductivity Bloch Functions - General Properties Brillouin Zones and Crystal Symmetry Dynamics of Electrons in a Magnetic Field: de Haas-van Alphen Effect and Cyclotron Resonance Magnetoresistance Calculation of Energy Bands and Fermi Surfaces Semiconductor Crystals I: Energy Bands, Cyclotron Resonance, and Impurity States Semiconductor Crystals II: Optical Absorption and Excitons Electrodynamics of Metals Acoustic Attenuation in Metals Theory of Alloys Correlation Functions and Neutron Diffraction by Crystals Recoilless Emission Green's Functions - Application to Solid State Physics Appendix: Perturbation Theory and the Electron Gas Index.