The local reaction environment of catalytic active sites can be manipulated to modify the
kinetics and thermodynamic properties of heterogeneous catalysis. Because of the unique …

Solvent molecules interact with reactive species and alter the rates and selectivities of
catalytic reactions by orders of magnitude. Specifically, solvent molecules can modify the …

Aqueous electrolytes are highly important for batteries due to their sustainability, greenness,
and low cost. However, the free water molecules react violently with alkali metals, rendering …

The development of membranes that block solutes while allowing rapid water transport is of
great importance. The microstructure of the membrane needs to be rationally designed at …

The hydrogenation of CO 2 to methanol, which is restricted by water products, requires a
selective removal of water from the reaction system. Here, we show that physically …

The future of computational heterogeneous catalysis is shaped by machine learning in two
different but equally important areas:(i) development of atomistic potentials that closely …

Zn metal as a promising anode for aqueous batteries suffers from severe zinc dendrites,
anion‐related side reactions, hydrogen evolution reaction (HER) and narrow …

The notion of asymmetrical Hydrogen Bond (O: HO) Cooperativity and Polarizability (HBCP)
has enabled exploration of the core physics behind irregularities of water and ice …

Zeolites and metal-zeolites are a class of porous materials that have been widely utilized in
industry. So far, several fundamental questions relating to the dynamic evolution of the …

Carbocations play a pivotal role as reactive intermediates in zeolite-catalyzed methanol-to-
hydrocarbon (MTH) transformations. However, the interaction between carbocations and …