Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Sabatier principle of metal-support interaction for design of ultrastable metal nanocatalysts
S Hu, WX Li - Science, 2021 - science.org
The stability of supported nanocatalysts is crucial to meeting environmental and energy
challenges and necessitates fundamental theory to relieve trial-and-error experimentation …
challenges and necessitates fundamental theory to relieve trial-and-error experimentation …
Design of bimetallic catalysts and electrocatalysts through the control of reactive environments
Bimetallic nanocatalysts often exhibit enhanced performances, which are directly related to
the specific atomic arrangements of the two metal elements on and near surface. It is thus …
the specific atomic arrangements of the two metal elements on and near surface. It is thus …
Shape transformation mechanism of gold nanoplates
Shape control is of key importance in utilizing the structure–property relationship of
nanocrystals. The high surface-to-volume ratio of nanocrystals induces dynamic surface …
nanocrystals. The high surface-to-volume ratio of nanocrystals induces dynamic surface …
Adatom and nanoparticle dynamics on single-atom catalyst substrates
Single-atom catalysts represent an essential and ever-growing family of heterogeneous
catalysts. Recent studies indicate that besides the valuable catalytic properties provided by …
catalysts. Recent studies indicate that besides the valuable catalytic properties provided by …
Area-selective deposition of ruthenium by area-dependent surface diffusion
F Grillo, J Soethoudt, EA Marques… - Chemistry of …, 2020 - ACS Publications
Area-selective deposition (ASD) enables the growth of materials on target regions of
patterned substrates for applications in fields ranging from microelectronics to catalysis …
patterned substrates for applications in fields ranging from microelectronics to catalysis …
Thermodynamics and kinetics of Pb intercalation under graphene on SiC (0001)
SiC-supported graphene intercalated by a two-dimensional Pb monolayer can provide an
appealing platform for spintronic applications. Such a monolayer structure is …
appealing platform for spintronic applications. Such a monolayer structure is …
Sudden collective atomic rearrangements trigger the growth of defect-free silver icosahedra
The growth of Ag clusters on amorphous carbon substrates is studied in situ by X-ray
scattering experiments, whose final outcome is imaged by electron microscopy. The real …
scattering experiments, whose final outcome is imaged by electron microscopy. The real …
Real-time KMC simulation of vacancy-mediated intermixing in Au@ Ag octahedral core–cubic shell nanocrystals with ab initio-guided kinetics
Utilization of core–shell rather than monometallic nanocrystals (NCs) facilitates fine-tuning of
NC properties for applications. However, compositional evolution via intermixing can …
NC properties for applications. However, compositional evolution via intermixing can …
Time-resolved Brownian tomography of single nanocrystals in liquid during oxidative etching
Colloidal nanocrystals inherently undergo structural changes during chemical reactions. The
robust structure-property relationships, originating from their nanoscale dimensions …
robust structure-property relationships, originating from their nanoscale dimensions …