Tuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructures
The integration of ferroelectricity in two-dimensional materials offers a promising strategy for tuning electrocatalytic properties. In this study, we use first-principles calculations to investigate how ferroelectricity modulates catalytic activity in non-van der Waals heterostructures (HSs). Speci...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2025-01-01
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| Series: | JPhys Materials |
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| Online Access: | https://doi.org/10.1088/2515-7639/ade73f |
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| author | Hetti Wijesingha Junxian Liu Liangzhi Kou |
| author_facet | Hetti Wijesingha Junxian Liu Liangzhi Kou |
| author_sort | Hetti Wijesingha |
| collection | DOAJ |
| description | The integration of ferroelectricity in two-dimensional materials offers a promising strategy for tuning electrocatalytic properties. In this study, we use first-principles calculations to investigate how ferroelectricity modulates catalytic activity in non-van der Waals heterostructures (HSs). Specifically, we design ilmenene (FeTiO _3 monolayer) interfaced with ferroelectric (FE) substrates, Sc _2 CO _2 and In _2 Te _3 , to elucidate their polarization effects on the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Our density functional theory (DFT) calculations reveal that both upward (P↑) and downward (P↓) polarization states significantly influence charge redistribution at the catalytic centre, with the P↑ state facilitating superior electron donation. These polarization effects substantially optimize the ORR/OER catalytic activity, yielding relatively low theoretical OER overpotentials ( η _OER ) of 0.55 V for FeTiO _3 /Sc _2 CO _2 and 0.63 V for FeTiO _3 /In _2 Te _3 , respectively. These findings highlight the role of FE substrates in tailoring electrocatalytic performance, providing insights for the design of polarization-driven catalysts in energy conversion applications. |
| format | Article |
| id | doaj-art-bbbaba226b3a449c971d92f84e2c0573 |
| institution | OA Journals |
| issn | 2515-7639 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | JPhys Materials |
| spelling | doaj-art-bbbaba226b3a449c971d92f84e2c05732025-08-20T02:37:49ZengIOP PublishingJPhys Materials2515-76392025-01-018303500710.1088/2515-7639/ade73fTuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructuresHetti Wijesingha0https://orcid.org/0009-0001-8082-4987Junxian Liu1https://orcid.org/0000-0002-5873-0095Liangzhi Kou2https://orcid.org/0000-0002-3978-117XSchool of Mechanical, Medical and Process Engineering, Queensland University of Technology , Brisbane, QLD 4001, AustraliaSchool of Mechanical, Medical and Process Engineering, Queensland University of Technology , Brisbane, QLD 4001, AustraliaSchool of Mechanical, Medical and Process Engineering, Queensland University of Technology , Brisbane, QLD 4001, AustraliaThe integration of ferroelectricity in two-dimensional materials offers a promising strategy for tuning electrocatalytic properties. In this study, we use first-principles calculations to investigate how ferroelectricity modulates catalytic activity in non-van der Waals heterostructures (HSs). Specifically, we design ilmenene (FeTiO _3 monolayer) interfaced with ferroelectric (FE) substrates, Sc _2 CO _2 and In _2 Te _3 , to elucidate their polarization effects on the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Our density functional theory (DFT) calculations reveal that both upward (P↑) and downward (P↓) polarization states significantly influence charge redistribution at the catalytic centre, with the P↑ state facilitating superior electron donation. These polarization effects substantially optimize the ORR/OER catalytic activity, yielding relatively low theoretical OER overpotentials ( η _OER ) of 0.55 V for FeTiO _3 /Sc _2 CO _2 and 0.63 V for FeTiO _3 /In _2 Te _3 , respectively. These findings highlight the role of FE substrates in tailoring electrocatalytic performance, providing insights for the design of polarization-driven catalysts in energy conversion applications.https://doi.org/10.1088/2515-7639/ade73felectrocatalysisoxygen reduction reactionoxygen evolution reactiondensity functional theoryheterostructuresferroelectric polarization |
| spellingShingle | Hetti Wijesingha Junxian Liu Liangzhi Kou Tuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructures JPhys Materials electrocatalysis oxygen reduction reaction oxygen evolution reaction density functional theory heterostructures ferroelectric polarization |
| title | Tuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructures |
| title_full | Tuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructures |
| title_fullStr | Tuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructures |
| title_full_unstemmed | Tuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructures |
| title_short | Tuning ORR/OER activity by designing ferroelectric FeTiO3 heterostructures |
| title_sort | tuning orr oer activity by designing ferroelectric fetio3 heterostructures |
| topic | electrocatalysis oxygen reduction reaction oxygen evolution reaction density functional theory heterostructures ferroelectric polarization |
| url | https://doi.org/10.1088/2515-7639/ade73f |
| work_keys_str_mv | AT hettiwijesingha tuningorroeractivitybydesigningferroelectricfetio3heterostructures AT junxianliu tuningorroeractivitybydesigningferroelectricfetio3heterostructures AT liangzhikou tuningorroeractivitybydesigningferroelectricfetio3heterostructures |