First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals
Noble metals are widely used and researched in heterogeneous catalysis due to remarkable catalytic performances. In this thesis, we have investigated on the catalytic activity of palladium (Pd) and platinum (Pt) based bimetallic alloy by density functional theory (DFT) calculations. Firstly, we have...
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| Format: | Thesis |
| Language: | English |
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2019
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| Online Access: | https://hdl.handle.net/10356/82407 http://hdl.handle.net/10220/47541 |
| _version_ | 1811688323201105920 |
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| author | Liu, Ji |
| author2 | Sun Changqing |
| author_facet | Sun Changqing Liu, Ji |
| author_sort | Liu, Ji |
| collection | NTU |
| description | Noble metals are widely used and researched in heterogeneous catalysis due to remarkable catalytic performances. In this thesis, we have investigated on the catalytic activity of palladium (Pd) and platinum (Pt) based bimetallic alloy by density functional theory (DFT) calculations. Firstly, we have focused on the layer effect on the catalytic activity of Pd-Cu and Pt-Cu bimetal alloy. The proposed Pd-Cu alloy is found to perform effectively as CO oxidation catalyst and the proposed Pt-Cu alloy can be used as fuel cell anode materials with enhanced CO-tolerance ability. Secondly, we have studied the catalytic activity of Pd monolayer structure with single-layer Pd on top of Pd-M (M=Cu, Fe and Ni) intermetallic alloy. We have investigated on the stability and activity of these intermetallic alloy as electrocatalysts for oxygen reduction reaction (ORR). Thirdly, we have studied the catalytic activity of single-atom alloy Pt/Cu(111) for hydrogenation. |
| first_indexed | 2024-10-01T05:30:23Z |
| format | Thesis |
| id | ntu-10356/82407 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:30:23Z |
| publishDate | 2019 |
| record_format | dspace |
| spelling | ntu-10356/824072023-07-04T16:23:40Z First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals Liu, Ji Sun Changqing School of Electrical and Electronic Engineering DRNTU::Engineering::Electrical and electronic engineering Noble metals are widely used and researched in heterogeneous catalysis due to remarkable catalytic performances. In this thesis, we have investigated on the catalytic activity of palladium (Pd) and platinum (Pt) based bimetallic alloy by density functional theory (DFT) calculations. Firstly, we have focused on the layer effect on the catalytic activity of Pd-Cu and Pt-Cu bimetal alloy. The proposed Pd-Cu alloy is found to perform effectively as CO oxidation catalyst and the proposed Pt-Cu alloy can be used as fuel cell anode materials with enhanced CO-tolerance ability. Secondly, we have studied the catalytic activity of Pd monolayer structure with single-layer Pd on top of Pd-M (M=Cu, Fe and Ni) intermetallic alloy. We have investigated on the stability and activity of these intermetallic alloy as electrocatalysts for oxygen reduction reaction (ORR). Thirdly, we have studied the catalytic activity of single-atom alloy Pt/Cu(111) for hydrogenation. Doctor of Philosophy 2019-01-22T13:01:52Z 2019-12-06T14:55:01Z 2019-01-22T13:01:52Z 2019-12-06T14:55:01Z 2018 Thesis Liu, J. (2018). First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/82407 http://hdl.handle.net/10220/47541 10.32657/10220/47541 en 165 p. application/pdf |
| spellingShingle | DRNTU::Engineering::Electrical and electronic engineering Liu, Ji First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals |
| title | First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals |
| title_full | First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals |
| title_fullStr | First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals |
| title_full_unstemmed | First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals |
| title_short | First principle calculation of catalytic activity of palladium and platinum alloy with non-precious metals |
| title_sort | first principle calculation of catalytic activity of palladium and platinum alloy with non precious metals |
| topic | DRNTU::Engineering::Electrical and electronic engineering |
| url | https://hdl.handle.net/10356/82407 http://hdl.handle.net/10220/47541 |
| work_keys_str_mv | AT liuji firstprinciplecalculationofcatalyticactivityofpalladiumandplatinumalloywithnonpreciousmetals |