The catalytic oxidation of CO on Cu-embedded graphene is investigated by DFT. The
reaction proceeds via a two-step mechanism of CO+ O2→ OOCO→ CO2+ O and CO+ O→ …

X-ray photoelectron spectroscopy (XPS) is useful for in situ analysis of catalytically active
surfaces under reaction conditions. We conducted in situ observations of CO oxidation on …

By means of first-principles computations, we investigated the catalytic capability of the Fe-
anchored graphene oxide (Fe–GO) for CO oxidation with O2. The high-energy barrier of Fe …

Single atom catalysts (SACs) have attracted broad research interest in recent years due to
their importance in various fields, such as environmental protection and energy conversion …

Metal-free catalysts have attracted more attention due to their highly active in catalytic
oxidation reactions. The outstanding stability and catalytic activity of a single-atom Si …

Inspired by the recently discovered dynamics of single Fe atoms in graphene vacancies, we
systemically examined the stable configurations, electronic structures, and catalytic activities …

The catalytic behavior of transition metals (Sc to Zn) combined in polymeric phthalocyanine
(Pc) is investigated systematically by using first‐principles calculations. The results indicate …

As is well known, searching for an efficient catalyst for CO oxidation is of great importance in
the removal of poisonous CO gas. From the results of density functional theory calculations …

Based on the density functional theory calculations, the formation geometry, electronic
properties, and catalytic activity of metal impurities in divacancy graphene (M-DG, M= Mo …

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono
atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled …