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Updated: Jun 5, 2026

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO₂ Adsorption in UiO-66 Metal-Organic Framework

Published on: February 1, 2020

CO2 dissociative sticking on Cu(110).

Federico J Gonzalez¹, Carmen A Tachino^1,2, H Fabio Busnengo^1,2

¹Grupo de Fisicoquímica en Interfaces y Nanoestructuras, Instituto de Física Rosario (IFIR), CONICET-UNR, Bv. 27 de Febrero 210 bis, S2000EKF Rosario, Argentina.

The Journal of Chemical Physics

|June 4, 2026

Summary

High-energy carbon dioxide (CO2) molecules interacting with copper surfaces can cause significant surface distortions and create novel structures. This finding may explain experimental observations of oxygen coverage saturation at higher impact energies.

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Published on: March 4, 2021

Area of Science:

Surface science
Chemical dynamics
Computational chemistry

Background:

Understanding gas-surface interactions is crucial for catalysis and materials science.
Carbon dioxide (CO2) dissociation on metal surfaces is a key process in many chemical reactions.
Previous studies have explored CO2 adsorption on copper, but dynamics at high impact energies remain less understood.

Purpose of the Study:

Investigate the dynamics of carbon dioxide (CO2) interacting with a copper (Cu(110)) surface.
Explore the influence of translational energy and surface temperature on CO2 adsorption and dissociation.
Analyze the impact of high-energy CO2 dissociation on the copper surface structure.

Main Methods:

Quasi-classical trajectory (QCT) calculations.
Artificial neural network (ANN) potential parameterized from ab initio calculations.
Comparison with supersonic molecular beam experimental data.

Main Results:

Calculated adsorption probabilities qualitatively agree with experimental results.
High impact energy (above ~2.5 eV) and elevated temperatures induce significant surface distortions.
Formation of copper adatoms, vacancy-adatom pairs, and unusual (O-Cu-CO)ads linear moieties were observed.
Dissociation products strongly interact with the copper surface, leading to structural modifications.

Conclusions:

CO2 dissociation at high impact energies and near room temperature leads to substantial surface restructuring on Cu(110).
The observed surface distortions, including adatom formation, may explain experimental findings of saturated oxygen coverage for high-energy CO2.
This study provides insights into the complex interplay between molecular dynamics and surface reactivity at the atomic level.