Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Exploring the production and application of clean energy has always been the core of
sustainable development. As a clean and sustainable technology, electrocatalysis has been …

Platinum-based heterogeneous catalysts are critical to many important commercial chemical
processes, but their efficiency is extremely low on a per metal atom basis, because only the …

Two-dimensional transition-metal carbides and nitrides, known as MXenes, have garnered
increasing attention for nearly a decade by virtue of their versatile composition and structure …

The carbon dioxide electroreduction reaction (CO2RR) provides ways to produce ethanol
but its Faradaic efficiency could be further improved, especially in CO2RR studies reported …

The application of density functional theory to calculate adsorption properties, reaction
pathways, and activation energies for surface chemical reactions is reviewed. Particular …

The integrated CO2 capture and conversion (iCCC) technology has been booming as a
promising cost-effective approach for Carbon Neutrality. However, the lack of the long …

The electrosynthesis of C2+ hydrocarbons from CO2 has attracted recent attention in light of
the relatively high market price per unit energy input. Today's low selectivities and stabilities …

The development of precious-metal-free catalysts to promote the sustainable production of
fuels and chemicals from biomass remains an important and challenging target. Here, we …

Efficient and selective CO2 electroreduction into chemical fuels promises to alleviate
environmental pollution and energy crisis, but it relies on catalysts with controllable product …