Conspectus Heterogeneous catalysis is at the heart of the chemical industry. Being able to
tune and design efficient catalysts for processes of interest is of the utmost importance, and …

High-efficiency utilization of CO2 facilitates the reduction of CO2 concentration in the global
atmosphere and hence the alleviation of the greenhouse effect. The catalytic hydrogenation …

Electrochemical reduction of carbon monoxide (CO) has recently emerged as a potential
approach for obtaining high-value, multicarbon products such as acetate, while the activity …

Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …

The rational design of high-performance catalysts is hindered by the lack of knowledge of
the structures of active sites and the reaction pathways under reaction conditions, which can …

This paper, based on the 292nd “Shuang-Qing Forum,” introduces the scientific concept of
“green carbon science” and summarizes the current research progress, challenges, and …

Designing efficient catalysts for the complete ethanol oxidation reaction (EOR) remains
challenging because of its complex reaction network, which involves more than 70 reactions …

Electro-catalysis is expected to be a promising clean alternative for energy conversion, and
the search for effective and stable electro-catalysts is fundamental. Theoretical calculations …

Despite the attractiveness of highly dispersed supported metal catalysts due to the efficient
usage of the active metal component, the structural complexity of subnanometer metal …

The traditional trial-and-error approach can no longer meet the surging demand for
developing catalysts to address the grand challenges of energy and environment, while …