DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Photocatalytic Z‐Scheme Overall Water Splitting: Recent Advances in Theory and Experiments
Photocatalytic water splitting is considered one of the most important and appealing
approaches for the production of green H2 to address the global energy demand. The …
approaches for the production of green H2 to address the global energy demand. The …
Band gap narrowing in a high-entropy spinel oxide semiconductor for enhanced oxygen evolution catalysis
RR Katzbaer, FM dos Santos Vieira… - Journal of the …, 2023 - ACS Publications
High-entropy oxides (HEOs), which contain five or more metal cations that are generally
thought to be randomly mixed in a crystalline oxide lattice, can exhibit unique and enhanced …
thought to be randomly mixed in a crystalline oxide lattice, can exhibit unique and enhanced …
Artificially steering electrocatalytic oxygen evolution reaction mechanism by regulating oxygen defect contents in perovskites
M Lu, Y Zheng, Y Hu, B Huang, D Ji, M Sun, J Li… - Science …, 2022 - science.org
The regulation of mechanism on the electrocatalysis process with multiple reaction
pathways is more efficient and essential than conventional material engineering for the …
pathways is more efficient and essential than conventional material engineering for the …
Tuning of lattice oxygen reactivity and scaling relation to construct better oxygen evolution electrocatalyst
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
Effects of interlayer confinement and hydration on capacitive charge storage in birnessite
Nanostructured birnessite exhibits high specific capacitance and nearly ideal capacitive
behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost …
behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost …
Chemical and structural origin of lattice oxygen oxidation in Co–Zn oxyhydroxide oxygen evolution electrocatalysts
The oxygen evolution reaction (OER) is a key process in electrochemical energy conversion
devices. Understanding the origins of the lattice oxygen oxidation mechanism is crucial …
devices. Understanding the origins of the lattice oxygen oxidation mechanism is crucial …
Simultaneously mastering operando strain and reconstruction effects via phase-segregation strategy for enhanced oxygen-evolving electrocatalysis
Material strain and reconstruction effects are critical for catalysis reactions, but current
insights into operando strain effects during reaction and means to master catalyst …
insights into operando strain effects during reaction and means to master catalyst …
The stability of P2-layered sodium transition metal oxides in ambient atmospheres
Air-stability is one of the most important considerations for the practical application of
electrode materials in energy-harvesting/storage devices, ranging from solar cells to …
electrode materials in energy-harvesting/storage devices, ranging from solar cells to …