Atomic‐local environments of single‐atom catalysts: synthesis, electronic structure, and activity
Single‐atom catalysts (SACs) hold great promise for maximizing atomic efficiency of
supported metals via the ultimate utilization of every single atom. The foreign isolated …
supported metals via the ultimate utilization of every single atom. The foreign isolated …
Composition-controlled ultrathin holey TiO1− xNx nanosheets as powerful hybridization matrices for highly mass-efficient electrocatalysts
Highly porous holey inorganic nanosheets have received growing attention as emerging 2D
nanostructures because of their excellent functionalities as active materials and …
nanostructures because of their excellent functionalities as active materials and …
Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach
A fast and efficient way to calculate and generate an accurate surface energy database (of
more than several million surface energy data points) for all bcc and fcc metals is proposed …
more than several million surface energy data points) for all bcc and fcc metals is proposed …
Theoretical insights into electronic structures and durability of single-atom Pd/TiN catalysts
F Ding, K Xiao, P Li, J Song, Y Shi, G Jiang… - International Journal of …, 2023 - Elsevier
Density functional theory (DFT) calculations have been performed to evaluate the metal-
support interactions between palladium atom and titanium nitride surface (Pd–TiN). N …
support interactions between palladium atom and titanium nitride surface (Pd–TiN). N …
Examining the rudimentary steps of the oxygen reduction reaction on single-atomic Pt using Ti-based non-oxide supports
In the attempt to reduce the high-cost and improve the overall durability of Pt-based
electrocatalysts for the oxygen reduction reaction (ORR), density-functional theory (DFT) …
electrocatalysts for the oxygen reduction reaction (ORR), density-functional theory (DFT) …
DFT study on bimetallic Pt/Cu (1 1 1) as efficient catalyst for H2 dissociation
To design a catalyst for the dissociation of H 2 with better CO-tolerance performance is very
important for proton exchange membrane fuel cells (PEMFCs) towards high efficiency. With …
important for proton exchange membrane fuel cells (PEMFCs) towards high efficiency. With …