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Dft Insights into the Adsorption Mechanisms of Lithium Polysulfides on Ni2p (0001) Surface for Lithium-Sulfur Batteries

https://doi.org/10.2139/ssrn.4676060
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/adma.201901125openalex-extracted
Current Status and Future Prospects of Metal–Sulfur Batteries
inferredcites →https://doi.org/10.1002/adma.202008654openalex-extracted
Lithium–Sulfur Battery Cathode Design: Tailoring Metal‐Based Nanostructures for Robust Polysulfide Adsorption and Catalytic Conversion
inferredcites →https://doi.org/10.1002/aenm.201900219openalex-extracted
Capture and Catalytic Conversion of Polysulfides by In Situ Built TiO 2 ‐MXene Heterostructures for Lithium–Sulfur Batteries
inferredcites →https://doi.org/10.1002/aenm.202003689openalex-extracted
Recent Advances in Heterostructure Engineering for Lithium–Sulfur Batteries
inferredcites →https://doi.org/10.1002/aenm.202101004openalex-extracted
Realizing Solid‐Phase Reaction in Li–S Batteries via Localized High‐Concentration Carbonate Electrolyte
inferredcites →https://doi.org/10.1002/aesr.202100007openalex-extracted
Surface/Interface Structure and Chemistry of Lithium–Sulfur Batteries: From Density Functional Theory Calculations’ Perspective
inferredcites →https://doi.org/10.1002/cey2.145openalex-extracted
Regulating adsorption ability toward polysulfides in a porous carbon/Cu3P hybrid for an ultrastable high‐temperature lithium–sulfur battery
inferredcites →https://doi.org/10.1002/chem.201801925openalex-extracted
Group IV Monochalcogenides MX (M=Ge, Sn; X=S, Se) as Chemical Anchors of Polysulfides for Lithium–Sulfur Batteries
inferredcites →https://doi.org/10.1007/s12274-021-3996-5openalex-extracted
Petroleum coke derived porous carbon/NiCoP with efficient reviving catalytic and adsorptive activity as sulfur host for high performance lithium—sulfur batteries
inferredcites →https://doi.org/10.1016/j.apsusc.2017.04.013openalex-extracted
Functional group-dependent anchoring effect of titanium carbide-based MXenes for lithium-sulfur batteries: A computational study
inferredcites →https://doi.org/10.1016/j.dib.2018.08.158openalex-extracted
Sandwich-like Ni2P nanoarray/nitrogen-doped graphene nanoarchitecture as a high-performance anode for sodium and lithium ion batteries
inferredcites →https://doi.org/10.1016/j.electacta.2019.03.190openalex-extracted
Three-dimensional P-doped carbon skeleton with built-in Ni2P nanospheres as efficient polysulfides barrier for high-performance lithium-sulfur batteries
inferredcites →https://doi.org/10.1016/j.electacta.2020.137117openalex-extracted
Sulfiphilic FeP/rGO as a highly efficient sulfur host for propelling redox kinetics toward stable lithium-sulfur battery
inferredcites →https://doi.org/10.1016/j.ensm.2018.04.011openalex-extracted
Sandwich-like Ni2P nanoarray/nitrogen-doped graphene nanoarchitecture as a high-performance anode for sodium and lithium ion batteries
inferredcites →https://doi.org/10.1016/j.jcat.2005.12.029openalex-extracted
Bifunctional nature of a SiO2-supported Ni2P catalyst for hydrotreating: EXAFS and FTIR studies
inferredcites →https://doi.org/10.1016/j.jtice.2019.08.001openalex-extracted
Green and in-situ synthesis of noble-metal-free Ni2P/CdS nanoheterostructure for enhanced photocatalytic H2 generation activity
inferredcites →https://doi.org/10.1016/j.matt.2021.01.012openalex-extracted
Material design and structure optimization for rechargeable lithium-sulfur batteries
inferredcites →https://doi.org/10.1016/j.mattod.2018.04.007openalex-extracted
Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives
inferredcites →https://doi.org/10.1016/j.nanoen.2018.06.052openalex-extracted
Regulating the polysulfide redox conversion by iron phosphide nanocrystals for high-rate and ultrastable lithium-sulfur battery
inferredcites →https://doi.org/10.1016/j.nanoen.2021.105761openalex-extracted
Realizing high-performance lithium-sulfur batteries via rational design and engineering strategies
inferredcites →https://doi.org/10.1016/j.pnsc.2019.04.003openalex-extracted
Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials
inferredcites →https://doi.org/10.1021/acs.chemmater.6b01437openalex-extracted
Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides
inferredcites →https://doi.org/10.1021/acs.jpcc.5b06373openalex-extracted
Anchoring Lithium Polysulfides via Affinitive Interactions: Electrostatic Attraction, Hydrogen Bonding, or in Parallel?
inferredcites →https://doi.org/10.1021/acs.jpcc.7b00492openalex-extracted
Mechanism on the Improved Performance of Lithium Sulfur Batteries with MXene-Based Additives
inferredcites →https://doi.org/10.1021/acscatal.1c01718openalex-extracted
Metal Phosphides and Sulfides in Heterogeneous Catalysis: Electronic and Geometric Effects
inferredcites →https://doi.org/10.1021/acsenergylett.7b00465openalex-extracted
Efficient Activation of Li2S by Transition Metal Phosphides Nanoparticles for Highly Stable Lithium–Sulfur Batteries
inferredcites →https://doi.org/10.1021/acssuschemeng.1c01580openalex-extracted
Multishelled Ni2P Microspheres as Multifunctional Sulfur Host 3D-Printed Cathode Materials Ensuring High Areal Capacity of Lithium–Sulfur Batteries
inferredcites →https://doi.org/10.1021/cr500062vopenalex-extracted
Rechargeable Lithium–Sulfur Batteries
inferredcites →https://doi.org/10.1021/j100792a006openalex-extracted
Molecular Orbital View of Chemisorbed Carbon Monoxide
inferredcites →https://doi.org/10.1021/ja403440eopenalex-extracted
Nanostructured Nickel Phosphide as an Electrocatalyst for the Hydrogen Evolution Reaction
inferredcites →https://doi.org/10.1021/jp044301xopenalex-extracted
Desulfurization Reactions on Ni2P(001) and α-Mo2C(001) Surfaces: Complex Role of P and C Sites
inferredcites →https://doi.org/10.1038/nmat2460openalex-extracted
A highly ordered nanostructured carbon–sulphur cathode for lithium–sulphur batteries
inferredcites →https://doi.org/10.1038/s41560-019-0338-xopenalex-extracted
Pathways for practical high-energy long-cycling lithium metal batteries
inferredcites →https://doi.org/10.1038/sdata.2016.80openalex-extracted
Surface energies of elemental crystals
inferredcites →https://doi.org/10.1039/c3ta11045aopenalex-extracted
Carbon–sulfur composites for Li–S batteries: status and prospects
inferredcites →https://doi.org/10.1039/c5cp01065aopenalex-extracted
Widely available active sites on Ni 2 P for electrochemical hydrogen evolution – insights from first principles calculations
inferredcites →https://doi.org/10.1039/c6cc04382hopenalex-extracted
Ternary Pd–Ni–P hybrid electrocatalysts derived from Pd–Ni core–shell nanoparticles with enhanced formic acid oxidation activity
inferredcites →https://doi.org/10.1039/c9nh00532copenalex-extracted
A 3D porous FeP/rGO modulated separator as a dual-function polysulfide barrier for high-performance lithium sulfur batteries
inferredcites →https://doi.org/10.1039/c9ta14003dopenalex-extracted
An in situ encapsulation approach for polysulfide retention in lithium–sulfur batteries
inferredcites →https://doi.org/10.1039/ft9969200433openalex-extracted
Atomistic simulation of dislocations, surfaces and interfaces in MgO
inferredcites →https://doi.org/10.1063/1.3382344openalex-extracted
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1088/0953-8984/21/8/084204openalex-extracted
A grid-based Bader analysis algorithm without lattice bias
inferredcites →https://doi.org/10.1103/physrevapplied.2.034004openalex-extracted
Formation of Large Polysulfide Complexes during the Lithium-Sulfur Battery Discharge
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-extracted
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-extracted
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-extracted
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-extracted
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.3390/catal10030307openalex-extracted
First-Principles Mechanistic Insights into the Hydrogen Evolution Reaction on Ni2P Electrocatalyst in Alkaline Medium
inferredcites →https://doi.org/10.3891/acta.chem.scand.16-0992openalex-extracted
X-Ray Investigations of Mn3P, Mn2P, and Ni2P.
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