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Nanoscale Interfaces and Reactivity

Interfacial phenomena governing catalysis, sensing, and energy conversion at the nanoscale.

mysimulator teamUpdated June 2026≈ 3 min read▶ Open the simulation

Overview

Surface structure, defects, and electronic states control reaction kinetics and selectivity. At the nanoscale, curvature, quantum effects, and confinement reshape thermodynamics and transport.

Characterization

STM/AFM for topography and force mapping

XPS/UPS for electronic states and composition

Operando spectroscopy for active-site identification

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Modeling

DFT and microkinetic models connect adsorption energetics to activity; multiscale frameworks bridge to device performance.

Applications

Electrocatalysis and photocatalysis

Nanosensors and molecular recognition

Protective coatings and corrosion control

Examples

Example: CO Oxidation on Au Nanoparticles

Synthesize supported Au with controlled size.

Measure activity vs temperature; identify active size regime.

Correlate with support oxygen vacancies.

Frequently asked questions

How do defects influence reactivity?

They create localized states that can lower activation barriers or act as traps.

How stable are single-atom sites?

Stability depends on support interactions and operating conditions; sintering is a risk.

How to quantify active sites?

Combine chemisorption, spectroscopic signatures, and turnover analysis.

What role does solvent play?

Solvent reorganization and double-layer fields strongly modulate barriers.

How to compare nanoparticles vs bulk?

Normalize by ECSA and consider facet distributions and strain.

How to detect restructuring?

Use operando XAS/Raman and post-mortem microscopy.

How to design bimetallics?

Tune ensemble and ligand effects via composition and ordering.

How to manage poisoning?

Control impurities, use selective binders, and design self-cleansing cycles.

What standards exist?

Report synthesis, size distributions, and benchmarking protocols.

How to scale production?

Adopt continuous flow synthesis with in-line analytics.

Try it live

Everything above runs in your browser — open Brownian Motion — Nanoparticle Diffusion Simulator and change the parameters while it is running. Nothing is installed, nothing is uploaded, the whole model lives in one tab.

▶ Open Brownian Motion — Nanoparticle Diffusion Simulator simulation