Computational methods in heterogeneous catalysis

BWJ Chen, L Xu, M Mavrikakis - Chemical Reviews, 2020 - ACS Publications
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 …

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 …

Design of bimetallic catalysts and electrocatalysts through the control of reactive environments

YT Pan, H Yang - Nano Today, 2020 - Elsevier
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 …

Shape transformation mechanism of gold nanoplates

BK Choi, J Kim, Z Luo, J Kim, JH Kim, T Hyeon… - ACS …, 2023 - ACS Publications
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 …

Adatom and nanoparticle dynamics on single-atom catalyst substrates

M Farnesi Camellone, F Dvořák, M Vorokhta… - ACS …, 2022 - ACS Publications
Single-atom catalysts represent an essential and ever-growing family of heterogeneous
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 …

Thermodynamics and kinetics of Pb intercalation under graphene on SiC (0001)

Y Han, M Kolmer, MC Tringides, JW Evans - Carbon, 2023 - Elsevier
SiC-supported graphene intercalated by a two-dimensional Pb monolayer can provide an
appealing platform for spintronic applications. Such a monolayer structure is …

Sudden collective atomic rearrangements trigger the growth of defect-free silver icosahedra

D Nelli, C Roncaglia, R Ferrando, Z Kataya, Y Garreau… - Nanoscale, 2023 - pubs.rsc.org
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 …

Real-time KMC simulation of vacancy-mediated intermixing in Au@ Ag octahedral core–cubic shell nanocrystals with ab initio-guided kinetics

Y Han, JW Evans - ACS nano, 2024 - ACS Publications
Utilization of core–shell rather than monometallic nanocrystals (NCs) facilitates fine-tuning of
NC properties for applications. However, compositional evolution via intermixing can …

Time-resolved Brownian tomography of single nanocrystals in liquid during oxidative etching

S Kang, J Kim, S Kim, H Chun, J Heo… - Nature …, 2025 - nature.com
Colloidal nanocrystals inherently undergo structural changes during chemical reactions. The
robust structure-property relationships, originating from their nanoscale dimensions …