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Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Emerging Xene‐Based Single‐Atom Catalysts: Theory, Synthesis, and Catalytic Applications
M Wang, Y Hu, J Pu, Y Zi, W Huang - Advanced Materials, 2024 - Wiley Online Library
In recent years, the emergence of novel 2D monoelemental materials (Xenes), eg,
graphdiyne, borophene, phosphorene, antimonene, bismuthene, and stanene, has …
graphdiyne, borophene, phosphorene, antimonene, bismuthene, and stanene, has …
Quasi-solid-state Zn-air batteries with an atomically dispersed cobalt electrocatalyst and organohydrogel electrolyte
Quasi-solid-state Zn-air batteries are usually limited to relatively low-rate ability (< 10 mA
cm− 2), which is caused in part by sluggish oxygen electrocatalysis and unstable …
cm− 2), which is caused in part by sluggish oxygen electrocatalysis and unstable …
Structural phase transition, s±-wave pairing, and magnetic stripe order in bilayered superconductor La3Ni2O7 under pressure
Motivated by the recently discovered high-T c superconductor La3Ni2O7, we
comprehensively study this system using density functional theory and random phase …
comprehensively study this system using density functional theory and random phase …
The origin of capacity fluctuation and rescue of dead Mn-based Zn–ion batteries: a Mn-based competitive capacity evolution protocol
Although Mn2+ additives alleviate the dissolution issue of Mn-based cathodes in aqueous
zinc–ion batteries (ZIBs), problems including complex side reactions and abnormal capacity …
zinc–ion batteries (ZIBs), problems including complex side reactions and abnormal capacity …
A disordered rock salt anode for fast-charging lithium-ion batteries
Rechargeable lithium-ion batteries with high energy density that can be safely charged and
discharged at high rates are desirable for electrified transportation and other applications …
discharged at high rates are desirable for electrified transportation and other applications …
Evidence for a single-layer van der Waals multiferroic
Multiferroic materials have attracted wide interest because of their exceptional static,–and
dynamical,–magnetoelectric properties. In particular, type-II multiferroics exhibit an inversion …
dynamical,–magnetoelectric properties. In particular, type-II multiferroics exhibit an inversion …
Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations
Climate change has prompted scientists to search for possible ways of reducing CO2
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …
Temperature induced structural and polarization features in BaFe 12 O 19
DB Migas, VA Turchenko, AV Rutkauskas… - Journal of Materials …, 2023 - pubs.rsc.org
We report the observation of a peculiar polarization behavior of BaFe12O19 in electric field
where the linear polarization is detected at temperatures below 150 K whereas at higher …
where the linear polarization is detected at temperatures below 150 K whereas at higher …
The 2021 room-temperature superconductivity roadmap
Designing materials with advanced functionalities is the main focus of contemporary solid-
state physics and chemistry. Research efforts worldwide are funneled into a few high-end …
state physics and chemistry. Research efforts worldwide are funneled into a few high-end …