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 …

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 …

The regulation of mechanism on the electrocatalysis process with multiple reaction
pathways is more efficient and essential than conventional material engineering for the …

Developing efficient and low-cost electrocatalysts for oxygen evolution reaction is crucial in
realizing practical energy systems for sustainable fuel production and energy storage from …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

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 …

Nanostructured birnessite exhibits high specific capacitance and nearly ideal capacitive
behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost …

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 …

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 …

LiCoO2 is a dominant cathode material for lithium-ion (Li-ion) batteries due to its high
volumetric energy density, which could potentially be further improved by charging to high …