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

The recent advances in electrocatalysis for oxygen reduction reaction (ORR), oxygen
evolution reaction (OER), hydrogen evolution reaction (HER), hydrogen oxidation reaction …

The stability of supported nanocatalysts is crucial to meeting environmental and energy
challenges and necessitates fundamental theory to relieve trial-and-error experimentation …

Thermoelectric interface materials (TEiMs) are essential to the development of
thermoelectric generators. Common TEiMs use pure metals or binary alloys but have …

Copper nanoparticle–based catalysts have been extensively applied in industry, but the
nanoparticles tend to sinter into larger ones in the chemical atmospheres, which is …

Supported single-atoms and sub-nanometre clusters have exhibited superb catalytic
performance toward many reactions. However, inactivation of single-atom or cluster …

Boron has been explored as p-block catalysts for nitrogen reduction reaction (NRR) by
density functional theory. Unlike transition metals, on which the active centers need empty d …

Single atom catalysts (SACs) that integrate the merits of homogeneous and heterogeneous
catalysts have been attracting considerable attention in recent years. The individual metal …

Nanomaterials (NMs) with unique structures and compositions can give rise to exotic
physicochemical properties and applications. Despite the advancement in solution-based …

The catalytic activity of metals supported on oxides depends on their charge and oxidation
state. Yet, the determination of the degree of charge transfer at the interface remains elusive …