Effect of Coverage on Adsorptions of CO on Ni(110) Surface
The adsorptions of CO on Ni(110) surface at different coverages have been investigated by first-principle calculations. The results show that CO will be bonded at short bridge site preferentially. And CO preferentially absorbs upright at short bridge sites and top sites at 1/6 monolayer coverage. Wi...
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| Format: | Article |
| Language: | English |
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SAGE Publications
2021-01-01
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| Series: | Adsorption Science & Technology |
| Online Access: | http://dx.doi.org/10.1155/2021/5531847 |
| _version_ | 1797285745502715904 |
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| author | Sun Yan |
| author_facet | Sun Yan |
| author_sort | Sun Yan |
| collection | DOAJ |
| description | The adsorptions of CO on Ni(110) surface at different coverages have been investigated by first-principle calculations. The results show that CO will be bonded at short bridge site preferentially. And CO preferentially absorbs upright at short bridge sites and top sites at 1/6 monolayer coverage. With increasing coverage to 0.5 ML, the enhanced steric repulsion leads to the slope of CO. For 1/6 and 1/2 monolayer coverage, CO is mainly bonded at short bridge site and atop site simultaneously at a certain ratio. When CO coverage is 1 monolayer, CO absorbs at short bridge site and forms p2mg configuration. As the coverage of CO is increased to finally form the p2mg structure, there is a continuous frequency shift up to the value 1962.27 cm-1. The vibration frequencies we calculated are consistent with relative experimental results. DOS of CO molecules and Ni atoms are discussed too. |
| first_indexed | 2024-03-07T18:07:41Z |
| format | Article |
| id | doaj.art-9a41735f1d224afbadd8ab76090cb337 |
| institution | Directory Open Access Journal |
| issn | 0263-6174 2048-4038 |
| language | English |
| last_indexed | 2024-03-07T18:07:41Z |
| publishDate | 2021-01-01 |
| publisher | SAGE Publications |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj.art-9a41735f1d224afbadd8ab76090cb3372024-03-02T08:36:35ZengSAGE PublicationsAdsorption Science & Technology0263-61742048-40382021-01-01202110.1155/2021/55318475531847Effect of Coverage on Adsorptions of CO on Ni(110) SurfaceSun Yan0School of Physics and Optoelectronic Engineering, Shandong University of Technology, Zibo 255049, ChinaThe adsorptions of CO on Ni(110) surface at different coverages have been investigated by first-principle calculations. The results show that CO will be bonded at short bridge site preferentially. And CO preferentially absorbs upright at short bridge sites and top sites at 1/6 monolayer coverage. With increasing coverage to 0.5 ML, the enhanced steric repulsion leads to the slope of CO. For 1/6 and 1/2 monolayer coverage, CO is mainly bonded at short bridge site and atop site simultaneously at a certain ratio. When CO coverage is 1 monolayer, CO absorbs at short bridge site and forms p2mg configuration. As the coverage of CO is increased to finally form the p2mg structure, there is a continuous frequency shift up to the value 1962.27 cm-1. The vibration frequencies we calculated are consistent with relative experimental results. DOS of CO molecules and Ni atoms are discussed too.http://dx.doi.org/10.1155/2021/5531847 |
| spellingShingle | Sun Yan Effect of Coverage on Adsorptions of CO on Ni(110) Surface Adsorption Science & Technology |
| title | Effect of Coverage on Adsorptions of CO on Ni(110) Surface |
| title_full | Effect of Coverage on Adsorptions of CO on Ni(110) Surface |
| title_fullStr | Effect of Coverage on Adsorptions of CO on Ni(110) Surface |
| title_full_unstemmed | Effect of Coverage on Adsorptions of CO on Ni(110) Surface |
| title_short | Effect of Coverage on Adsorptions of CO on Ni(110) Surface |
| title_sort | effect of coverage on adsorptions of co on ni 110 surface |
| url | http://dx.doi.org/10.1155/2021/5531847 |
| work_keys_str_mv | AT sunyan effectofcoverageonadsorptionsofcoonni110surface |