Since the seminal works on the application of density functional theory and the
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …

The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

Precise design and tuning of the micro‐atomic structure of single atom catalysts (SACs) can
help efficiently adapt complex catalytic systems. Herein, we inventively found that when the …

Ammonia decomposition on lithium imide surfaces has been intensively investigated owing
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …

Cu zeolites catalyse low-temperature (< 523 K) selective catalytic reduction (SCR) of
nitrogen oxides (NO x) via a redox cycle involving dynamic interconversion between NH3 …

Catalysis is essential to modern life and has a huge economic impact. The development of
new catalysts critically depends on synthetic methods that enable the preparation of tailored …

Metastable state is the most active catalyst state that dictates the overall catalytic
performance and rules of catalytic behaviors; however, identification and stabilization of the …

Dynamics has long been recognized to play an important role in heterogeneous catalytic
processes. However, until recently, it has been impossible to study their dynamical behavior …

Heterogeneous catalysis in thermal gas-phase and electrochemical liquid-phase chemical
conversion plays an important role in our modern energy landscape. However, many of the …

Metal promotion in heterogeneous catalysis requires nanoscale-precision architectures to
attain maximized and durable benefits. Herein, we unravel the complex interplay between …