Related papers: Vibrational Frequencies of Cerium Oxide-Bound CO: …
The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided that experimental reference data on well-defined single-crystal surfaces and…
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O…
Ceria (CeO2) is a promising catalyst for the reduction of carbon dioxide (CO2) to liquid fuels and commodity chemicals, in part because of its high oxygen storage capacity, yet the fundamentals of CO2 adsorption and initial activation on…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
By means of vibrational spectroscopy and density functional theory (DFT), we investigate CO adsorption on phosphorene-based systems. We find stable CO adsorption at room temperature on both phosphorene and bulk black phosphorus. The…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-order perturbation theory (MP2) and coupled-cluster theory…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
We characterized CO2 adsorption and diffusion on the missing row reconstructed Cu(100)-O surface using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations with dispersion. We deposited CO2…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
There is considerable interest in the pH-dependent, switchable, biocatalytic properties of cerium oxide (CeO2) nanoparticles (CeNPs) in biomedicine, where these materials exhibit beneficial antioxidant activity against reactive oxygen…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
CeO$_2$ (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability to hydrogen ions and molecules. However, to date, many bulk…
The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations. Platinum crystals displaying four different vicinal surfaces…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…