Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study
Developing Pd-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cells (PEMFCs). In the present paper, we have proposed a multiple-descriptor strategy for designing efficient and durable ORR Pd-based alloy catalysts. We demonstr...
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| Language: | English |
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Wiley
2015-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2015/932616 |
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| author | Lihui Ou |
| author_facet | Lihui Ou |
| author_sort | Lihui Ou |
| collection | DOAJ |
| description | Developing Pd-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cells (PEMFCs). In the present paper, we have proposed a multiple-descriptor strategy for designing efficient and durable ORR Pd-based alloy catalysts. We demonstrated that an ideal Pd-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pd, and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of Pd-M alloys, Pd-V, Pd-Fe, Pd-Zn, Pd-Nb, and Pd-Ta, are identified theoretically to have stable Pd segregated surface and improved ORR activity. Factors affecting these properties are analyzed. The alloy formation energy of Pd with transition metals M can be mainly determined by their electron interaction. This may be the origin of the negative alloy formation energy for Pd-M alloys. The surface segregation energy of Pd is primarily determined by the surface energy and the atomic radius of M. The metals M which have smaller atomic radius and higher surface energy would tend to favor the surface segregation of Pd in corresponding Pd-M alloys. |
| format | Article |
| id | doaj-art-5122a9cdb1dd425fbfe794865fcb142a |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-5122a9cdb1dd425fbfe794865fcb142a2025-02-03T01:12:36ZengWileyJournal of Chemistry2090-90632090-90712015-01-01201510.1155/2015/932616932616Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation StudyLihui Ou0College of Chemistry and Chemical Engineering, Hunan University of Arts and Science, Changde, Hunan 415000, ChinaDeveloping Pd-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cells (PEMFCs). In the present paper, we have proposed a multiple-descriptor strategy for designing efficient and durable ORR Pd-based alloy catalysts. We demonstrated that an ideal Pd-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pd, and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of Pd-M alloys, Pd-V, Pd-Fe, Pd-Zn, Pd-Nb, and Pd-Ta, are identified theoretically to have stable Pd segregated surface and improved ORR activity. Factors affecting these properties are analyzed. The alloy formation energy of Pd with transition metals M can be mainly determined by their electron interaction. This may be the origin of the negative alloy formation energy for Pd-M alloys. The surface segregation energy of Pd is primarily determined by the surface energy and the atomic radius of M. The metals M which have smaller atomic radius and higher surface energy would tend to favor the surface segregation of Pd in corresponding Pd-M alloys.http://dx.doi.org/10.1155/2015/932616 |
| spellingShingle | Lihui Ou Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study Journal of Chemistry |
| title | Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study |
| title_full | Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study |
| title_fullStr | Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study |
| title_full_unstemmed | Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study |
| title_short | Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study |
| title_sort | design of pd based bimetallic catalysts for orr a dft calculation study |
| url | http://dx.doi.org/10.1155/2015/932616 |
| work_keys_str_mv | AT lihuiou designofpdbasedbimetalliccatalystsfororradftcalculationstudy |