Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
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 …

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 …

Quasi-solid-state Zn-air batteries with an atomically dispersed cobalt electrocatalyst and organohydrogel electrolyte

Q Wang, Q Feng, Y Lei, S Tang, L Xu, Y **ong… - Nature …, 2022 - nature.com
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 …

Structural phase transition, s±-wave pairing, and magnetic stripe order in bilayered superconductor La3Ni2O7 under pressure

Y Zhang, LF Lin, A Moreo, TA Maier… - Nature …, 2024 - nature.com
Motivated by the recently discovered high-T c superconductor La3Ni2O7, we
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

H Yang, W Zhou, D Chen, J Liu, Z Yuan, M Lu… - Energy & …, 2022 - pubs.rsc.org
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 …

A disordered rock salt anode for fast-charging lithium-ion batteries

H Liu, Z Zhu, Q Yan, S Yu, X He, Y Chen, R Zhang… - Nature, 2020 - nature.com
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 …

Evidence for a single-layer van der Waals multiferroic

Q Song, CA Occhialini, E Ergeçen, B Ilyas, D Amoroso… - Nature, 2022 - nature.com
Multiferroic materials have attracted wide interest because of their exceptional static,–and
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

Z Kovacic, B Likozar, M Hus - ACS catalysis, 2020 - ACS Publications
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 …

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 …

The 2021 room-temperature superconductivity roadmap

B Lilia, R Hennig, P Hirschfeld, G Profeta… - Journal of Physics …, 2022 - iopscience.iop.org
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 …