Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction

Tamtaji, Mohsen; Cai, Songhhua; Wu, Wenting; Liu, Tongchao; Li, Zhimin; Chang, Hsun-Yun; Galligan, Patrick Ryan; Iida, Shin-ichi; Li, Xiangrong; Rehman, Faisal; Amine, Khalil; Goddard, III, William A.; Luo, Zhengtang

doi:10.1039/d2ta08240c

Title: Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction

Journal Article · Sat Feb 11 00:00:00 EST 2023 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/d2ta08240c· OSTI ID:2318652

Tamtaji, Mohsen ^[1]; Cai, Songhhua ^[2];

^[3]; Liu, Tongchao ^[4]; Li, Zhimin ^[2];

^[5]; Galligan, Patrick Ryan ^[1];

^[5]; Li, Xiangrong ^[1];

^[6];

^[4];

^[7];

^[1]

Hong Kong University of Science and Technology (HKUST) (Hong Kong)
Hong Kong Polytechnic Univ. (Hong Kong)
China Univ. of Petroleum, Qingdao (China)
Argonne National Laboratory (ANL), Argonne, IL (United States)
ULVAC-PHI, Inc., Chigasaki (Japan)
Hong Kong University of Science and Technology (HKUST) (Hong Kong); California Institute of Technology (CalTech), Pasadena, CA (United States)
California Institute of Technology (CalTech), Pasadena, CA (United States)

We demonstrate rational design of graphene-supported single and dual metal atom catalysts (SACs and DACs) for photocatalytic applications, such as singlet oxygen (¹O₂) sensitization and H₂O₂ production. Here we combine density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations with experimental verifications. We found a synergistic effect between triplet sensitization and triplet–triplet (Dexter) energy transfer; both play a role in the photocatalytic activity through the volcano plot of 3d transition metal SACs. More specifically, FeN₄-SAC exhibits a low ISC energy gap (ΔE_ISC) of 0.039 eV, compared with 0.108 eV for FeNiN8-DACs, both possessing a high Bader charge transfer of 0.366 e- and 0.405 e-, respectively. Guided by these computational results, we synthesized a series of SACs and a DAC and confirmed their structures with scanning transmission electron microscopy (STEM) along with the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS). We then confirm their band structures with low-energy inverse photoemission spectroscopy (LEIPS) and UV-vis-NIR. Subsequently, we synthesized the catalysts for the photooxygenation of anthracene and two-electron oxygen reduction reaction (ORR) to measure their photocatalytic activity. We found that H₂O₂ production through the two-electron ORR competes with the ¹O₂ generation through Dexter energy transfer. FeN₄-SAC demonstrates a high photooxygenation conversion of 86% and a high ¹O₂ quantum yield of 1.04, obtained from electron spin resonance (ESR) spectroscopy, with low H₂O₂ production. In contrast, NiN₄-SAC exhibits a low ¹O₂ generation and a high H₂O₂ production mainly because of the high Gibbs free energy of the OOH* intermediate. In conclusion, this work proposes an effective DFT-guided strategy for designing SACs and DACs for various photocatalytic applications.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF); Institute for Energy Research (IER)

Grant/Contract Number:: AC02-06CH11357; SC0021266; HT-JD-CXY-201907

OSTI ID:: 2318652

Alternate ID(s):: OSTI ID: 1959371

Journal Information:: Journal of Materials Chemistry. A, Vol. 11, Issue 14; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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