Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas
Density function theory calculations are performed to investigate the chain growth mechanism on bimetallic surfaces during the syngas conversion. The weighted d-band center correlates well with the adsorption energy of two reactants on bimetallic surface. The boundary between Cu and Co domains facil...
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sg-ntu-dr.10356-1071282023-03-04T17:21:30Z Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas Wang, Jingbo Zhang, Xiurong Sun, Qiang Chan, Siew Hwa Su, Haibin School of Materials Science & Engineering School of Mechanical and Aerospace Engineering DRNTU::Engineering::Mechanical engineering DRNTU::Engineering::Materials::Mechanical strength of materials Density function theory calculations are performed to investigate the chain growth mechanism on bimetallic surfaces during the syngas conversion. The weighted d-band center correlates well with the adsorption energy of two reactants on bimetallic surface. The boundary between Cu and Co domains facilitates the association reaction of chain growth. Particularly, the reduction of barrier for CO insertion step accelerates the formation of acyl intermediate and thus provides paths to higher alcohol synthesis. The present work demonstrates the synergistic effect in the bimetallic surface from the microscopic view. Accepted version 2015-03-27T06:57:59Z 2019-12-06T22:25:20Z 2015-03-27T06:57:59Z 2019-12-06T22:25:20Z 2014 2014 Journal Article Wang, J., Zhang, X., Sun, Q., Chan, S., & Su, H. (2015). Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas. Catalysis communications, 61(10), 57–61. https://hdl.handle.net/10356/107128 http://hdl.handle.net/10220/25275 10.1016/j.catcom.2014.12.010 183817 en Catalysis communications © 2014 Elsevier B.V. This is the author created version of a work that has been peer reviewed and accepted for publication by Catalysis Communications, Elsevier B.V. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.1016/j.catcom.2014.12.010]. 9 p. application/pdf |
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Singapore Singapore |
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DRNTU::Engineering::Mechanical engineering DRNTU::Engineering::Materials::Mechanical strength of materials Wang, Jingbo Zhang, Xiurong Sun, Qiang Chan, Siew Hwa Su, Haibin Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas |
| description |
Density function theory calculations are performed to investigate the chain growth mechanism on bimetallic surfaces during the syngas conversion. The weighted d-band center correlates well with the adsorption energy of two reactants on bimetallic surface. The boundary between Cu and Co domains facilitates the association reaction of chain growth. Particularly, the reduction of barrier for CO insertion step accelerates the formation of acyl intermediate and thus provides paths to higher alcohol synthesis. The present work demonstrates the synergistic effect in the bimetallic surface from the microscopic view. |
| author2 |
School of Materials Science & Engineering |
| author_facet |
School of Materials Science & Engineering Wang, Jingbo Zhang, Xiurong Sun, Qiang Chan, Siew Hwa Su, Haibin |
| format |
Article |
| author |
Wang, Jingbo Zhang, Xiurong Sun, Qiang Chan, Siew Hwa Su, Haibin |
| author_sort |
Wang, Jingbo |
| title |
Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas |
| title_short |
Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas |
| title_full |
Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas |
| title_fullStr |
Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas |
| title_full_unstemmed |
Chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas |
| title_sort |
chain growth mechanism on bimetallic surfaces for higher alcohol synthesis from syngas |
| publishDate |
2015 |
| url |
https://hdl.handle.net/10356/107128 http://hdl.handle.net/10220/25275 |
| _version_ |
1759855922465734656 |