Aromatics, as extremely crucial basic chemicals in the modern industrial system, are widely used in many fields such as energy, medicine, materials ...

The molecular mechanism of CO2 hydrogenation on a Ni(111) surface has been thoroughly investigated by means of periodic density functional theory calculations, including dispersion interactions, along ...

Researchers from the Innovation Academy for Precision Measurement Science and Technology (APM) of the Chinese Academy of ...

A catalytic mechanism is the sequence of elementary reactions by which a catalytic reaction proceeds. The role of water in the heterogeneous catalysis is a highly challenging topic. Here, the ...

Researchers use hydrogen's catalytic action in platinum to reverse magnetization loss, boosting durability of thin-film ...

More information: Tian Lan et al, Enabling high throughput deep reinforcement learning with first principles to investigate ...

Density functional theory (DFT) calculations were carried out to explore the adsorptions of reactive species and the reaction mechanisms on Pd–Cu bimetallic catalysts during CO2 hydrogenation to ...