The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …

First-principle calculations based on dispersion-corrected density functional theory (DFT-D)
are carried out to reveal the elementary steps of CO oxidation on Mn-N4 porphyrin-like …

The oxidation of CO has attracted great interest in recent years because of its important role
in enhancing the catalyst durability in fuel cells and in solving the growing environmental …

The mechanism of the water gas shift reaction (WGSR) on the close-packed transition metal
surfaces of Co, Ni, Cu (from the 3d row), Rh, Pd, Ag (from the 4d row), Ir, Pt, and Au (from the …

We performed a systematic study of carbon monoxide oxidation on the nitrogen-doped
penta-graphene by utilizing spin-polarized density functional theory calculations. The …

The O2 activation and CO oxidation on nitrogen‐doped C59N fullerene are investigated
using first‐principles calculations. The calculations indicate that the C59N fullerene is able …

Understanding metal–adsorbate interactions is key to controlling and improving the
functionality of metal nanoparticles (NPs) in energy and biomedical application areas …

The formation geometry, electronic property, gas sensing and reactive activity of single-atom
Fe anchored on different nanoporous carbon materials (graphenylene-Fe and γ-graphyne …

It is crucial to understand the mechanism of low temperature CO oxidation reaction
catalyzed by gold nanoparticles so as to find out the origin of the high catalytic reactivity and …

All-electron relativistic density functional theory (DFT) calculations on CO oxidation
catalyzed by 55-atom gold nanoclusters (Au55) have revealed that all of neutral, anionic …