Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study
Literature Information
João P. Prates Ramalho, Francesc Illas, José R. B. Gomes
The geometry, energy and stretching frequency of carbon monoxide on the rutile TiO2(110) surface for coverages between 0.125 and 1.5 ML are investigated by means of density functional theory calculations. Four different approaches were considered, namely, the PBE exchange–correlation functional and the PBE-D2, vdW-DF and vdW-DF2 methods incorporating van der Waals dispersion interactions of different theoretical complexity and empiricism. It is found that upon the increase of the surface coverage, the adsorption becomes less favorable due to lateral destabilizing interactions between adsorbed molecules. The preferred geometry for CO changes from an upright configuration at 0.125 ML to tilted configurations at 1.5 ML and the tilting of the C–O axis from the surface normal increases with the increase of the surface coverage. At 1 ML, all computational approaches predict alternate tilted configurations which contradict the interpretation of recent experimental infrared reflection–absorption spectroscopic findings suggesting upright CO geometries. Encouragingly, a very good agreement between calculated and experimental shifts of the C–O stretching frequency of adsorbed CO at different coverages with respect to gaseous CO species was reached.
Related Literature
N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support
Deepak Kumar, Sourav Pal, Sailaja Krishnamurty
DOI: 10.1039/C6CP03342C
Water bridges anchored by a C–H⋯O hydrogen bond: the role of weak interactions in molecular solvation
Aditi Bhattacherjee, Sanjay Wategaonkar
DOI: 10.1039/C6CP05469B
Modulating carrier dynamics through perovskite film engineering
Ankur Solanki, Herlina Arianita Dewi, Tze Chien Sum
DOI: 10.1039/C6CP02640K
Reaction mechanisms of carbon dioxide, ethylene oxide and amines catalyzed by ionic liquids BmimBr and BmimOAc: a DFT study
Zhoujie Luo, Binsen Wang, Yuan Liu, Guohua Gao
DOI: 10.1039/C6CP05291F
Photochemistry of Zr-based MOFs: ligand-to-cluster charge transfer, energy transfer and excimer formation, what else is there?‡
Mario Gutierrez, Boiko Cohen, Félix Sánchez, Abderrazzak Douhal
DOI: 10.1039/C6CP03791G
The rectifying and negative differential resistance effects in graphene/h-BN nanoribbon heterojunctions
Yipeng An, Mengjun Zhang, Dapeng Wu, Tianxing Wang, Zhaoyong Jiao, Congxin Xia, Kun Wang
DOI: 10.1039/C6CP05912K
A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics
C. D. Rankine, J. P. F. Nunes, M. S. Robinson, P. D. Lane, D. A. Wann
DOI: 10.1039/C6CP05518D
L2,3-edges absorption spectra of a 2D complex system: a theoretical modelling
S. Carlotto, M. Sambi, F. Sedona, A. Vittadini, J. Bartolomé, F. Bartolomé
DOI: 10.1039/C6CP04787D
Sulfur ion concentration dependent morphological evolution of CdS thin films and its subsequent effect on photo-electrochemical performance
Bhavesh Sinha, Ganesh Agawane, Sharad Vanalakar, In young Kim, Jin Young Kim, Sampat S. Kale, Pramod Patil, Jin Hyeok Kim
DOI: 10.1039/C6CP00903D
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![{3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure {3-[Bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-1H-indol-2-yl}[4-(2-chlorophenyl)-1-piperazinyl]methanone structure](https://static.chemtradehub.com/structs/170/170365-25-0-e4d7.webp)
![Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure](https://static.chemtradehub.com/structs/313/313490-90-3-dd15.webp)

![(1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure (1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure](https://static.chemtradehub.com/structs/672/672314-45-3-47ef.webp)
![3-[4-(difluoromethoxy)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid structure 3-[4-(difluoromethoxy)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid structure](https://static.chemtradehub.com/structs/149/1496564-27-2-952e.webp)