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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
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| Series: | JPhys Materials |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2515-7639/ade73f |
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| Summary: | 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. |
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| ISSN: | 2515-7639 |