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Kuklin, Mikhail
Honkala, Karoliina
Häkkinen, Hannu
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Honkala, Karoliina
Häkkinen, Hannu
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Fysiikan laitos
Kemian laitos
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Oxide films play a significant role in a wide range
of fields from catalysis to solar cell materials. CaO films are
promising sorbents for many environmentally harmful molecules.
Here, we report a systematic investigation of adsorption of CO2,
SO2, and H2CO on bulk and Mo-supported CaO(100) films
using density functional theory. Significant effects on adsorption
energy, charge transfer to the molecules, and degree of the C−O
bond activation were demonstrated on Mo-supported CaO films
by changing the film thickness, composition, and the strength and
direction of an applied external electric field. These findings are
relevant for interpreting results from scanning tunneling
microscopy of small molecules on metal−supported oxide films
and may be useful for better control of the properties of metal
oxides, enabling a wide range of potential applications.
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using density functional theory. Significant effects on adsorption
energy, charge transfer to the molecules, and degree of the C−O
bond activation were demonstrated on Mo-supported CaO films
by changing the film thickness, composition, and the strength and
direction of an applied external electric field. These findings are
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oxides, enabling a wide range of potential applications. |
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| value : | This work was financially supported by the Academy of Finland (Project 294217 and Academy Professorship to H.H.). Computer resources from Finnish IT Center for Science are gratefully acknowledged. We thank A. Bazhenov for useful discussions. |
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Fysikaalinen kemia
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| spellingShingle |
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
Kuklin, Mikhail
Honkala, Karoliina
Häkkinen, Hannu
ohutkalvot
adsorptio
hiilidioksidi
rikkidioksidi
formaldehydi
laskennallinen kemia
thin films
adsorption
carbon dioxide
sulphur dioxide
formaldehyde
computational chemistry
laskennallinen kemia
formaldehydi
ohutkalvot
adsorptio
rikkidioksidi
hiilidioksidi
Journal of Physical Chemistry C
|
| subject_count_txtF |
12
|
| thumbnail |
https://jyx.jyu.fi/bitstreams/e134cd1c-b91d-4e60-876a-22fd5f582407/download.jpg?sequence=99
|
| title |
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
|
| title_full |
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
|
| title_fullStr |
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
|
| title_full_unstemmed |
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
|
| title_short |
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
|
| title_sort |
A Computational Study of Adsorption of CO2 SO2 and H2CO on FreeStanding and MolybdenumSupported CaO Films
|
| topic |
ohutkalvot
adsorptio
hiilidioksidi
rikkidioksidi
formaldehydi
laskennallinen kemia
thin films
adsorption
carbon dioxide
sulphur dioxide
formaldehyde
computational chemistry
laskennallinen kemia
formaldehydi
ohutkalvot
adsorptio
rikkidioksidi
hiilidioksidi
|
| yso_count_txtF |
6
|
