Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Odyssey of multivalent cathode materials: open questions and future challenges
The rapidly expanding field of nonaqueous multivalent intercalation batteries offers a
promising way to overcome safety, cost, and energy density limitations of state-of-the-art Li …
promising way to overcome safety, cost, and energy density limitations of state-of-the-art Li …
Scaling deep learning for materials discovery
Novel functional materials enable fundamental breakthroughs across technological
applications from clean energy to information processing,,,,,,,,,–. From microchips to batteries …
applications from clean energy to information processing,,,,,,,,,–. From microchips to batteries …
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
Inhibiting collective cation migration in Li-rich cathode materials as a strategy to mitigate voltage hysteresis
Lithium-rich cathodes are promising energy storage materials due to their high energy
densities. However, voltage hysteresis, which is generally associated with transition metal …
densities. However, voltage hysteresis, which is generally associated with transition metal …
Theoretical and experimental investigation of in situ grown MOF‐derived oriented Zr‐Mn‐oxide and solution‐free CuO as hybrid electrode for supercapacitors
Recently metal‐organic framework (MOF) derived electrode materials have grown
considerable research interest in the field of supercapacitor (SC) technology. Herein, MOF …
considerable research interest in the field of supercapacitor (SC) technology. Herein, MOF …
Li-free cathode materials for high energy density lithium batteries
Conversion-type cathode materials, such as transition metal halides, chalcogenides, and
oxides, demonstrate high operational voltages and high specific capacities, offering high …
oxides, demonstrate high operational voltages and high specific capacities, offering high …
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
One atom or molecule binds to another through various types of bond, the strengths of which
range from several meV to several eV. Although some computational methods can provide …
range from several meV to several eV. Although some computational methods can provide …
Tactics to optimize conversion-type metal fluoride/sulfide/oxide cathodes toward advanced lithium metal batteries
D Yan, HY Yang, Y Bai - Nano Research, 2023 - Springer
Considering limited energy density of current lithium metal batteries (LMBs) due to low
capacity of traditional intercalation-type cathodes, alternative high-energy cathodes are …
capacity of traditional intercalation-type cathodes, alternative high-energy cathodes are …
Dual redox mediators accelerate the electrochemical kinetics of lithium-sulfur batteries
The sluggish electrochemical kinetics of sulfur species has impeded the wide adoption of
lithium-sulfur battery, which is one of the most promising candidates for next-generation …
lithium-sulfur battery, which is one of the most promising candidates for next-generation …