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Closing Kok’s cycle...
Closing Kok’s cycle of nature’s water oxidation catalysis
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- Guo, Yu (författare)
- Center of Artificial Photosynthesis for Solar Fuels and Department of Chemistry, School of Science, Westlake University, 310024, Hangzhou, China; Institute of Natural Sciences, Westlake Institute for Advanced Study, 310024, Hangzhou, China,Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China.;Westlake Univ, Sch Sci, Dept Chem, Hangzhou 310024, Peoples R China.;Westlake Inst Adv Study, Inst Nat Sci, Hangzhou 310024, Peoples R China.
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- He, Lanlan (författare)
- Center of Artificial Photosynthesis for Solar Fuels and Department of Chemistry, School of Science, Westlake University, 310024, Hangzhou, China; Institute of Natural Sciences, Westlake Institute for Advanced Study, 310024, Hangzhou, China,Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China.;Westlake Univ, Sch Sci, Dept Chem, Hangzhou 310024, Peoples R China.;Westlake Inst Adv Study, Inst Nat Sci, Hangzhou 310024, Peoples R China.
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- Ding, Yunxuan (författare)
- Center of Artificial Photosynthesis for Solar Fuels and Department of Chemistry, School of Science, Westlake University, 310024, Hangzhou, China; Institute of Natural Sciences, Westlake Institute for Advanced Study, 310024, Hangzhou, China,Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China.;Westlake Univ, Sch Sci, Dept Chem, Hangzhou 310024, Peoples R China.;Westlake Inst Adv Study, Inst Nat Sci, Hangzhou 310024, Peoples R China.
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- Kloo, Lars (författare)
- KTH,Tillämpad fysikalisk kemi,Department of Chemistry, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, Stockholm, Sweden,KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Dept Chem, SE-10044 Stockholm, Sweden.
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- Pantazis, Dimitrios A. (författare)
- Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany,Max Planck Inst Kohlenforsch, Kaiser Wilhelm Pl 1, D-45470 Mulheim, Germany.
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- Messinger, Johannes, 1963- (författare)
- Uppsala universitet,Umeå universitet,Institutionen för fysiologisk botanik,Department of Plant Physiology, Umeå University, Linnaeus väg 6 (KBC huset), SE-90187, Umeå, Sweden; Molecular Biomimetics, Department of Chemistry – Ångström Laboratory, Uppsala University, SE-75120, Uppsala, Sweden,Molekylär biomimetik,Umeå Univ, Dept Plant Physiol, Linnaeus Vag 6 KBC Huset, SE-90187 Umeå, Sweden.
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- Sun, Licheng, 1962- (författare)
- Center of Artificial Photosynthesis for Solar Fuels and Department of Chemistry, School of Science, Westlake University, 310024, Hangzhou, China; Institute of Natural Sciences, Westlake Institute for Advanced Study, 310024, Hangzhou, China; Division of Solar Energy Conversion and Catalysis at Westlake University, Zhejiang Baima Lake Laboratory Co., Ltd., 310000, Hangzhou, Zhejiang, China, Zhejiang,Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China.;Westlake Univ, Sch Sci, Dept Chem, Hangzhou 310024, Peoples R China.;Westlake Inst Adv Study, Inst Nat Sci, Hangzhou 310024, Peoples R China.;Westlake Univ, Div Solar Energy Convers & Catalysis, Zhejiang Baima Lake Lab Co Ltd, Hangzhou 310000, Zhejiang, Peoples R China.
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Center of Artificial Photosynthesis for Solar Fuels and Department of Chemistry, School of Science, Westlake University, 310024, Hangzhou, China; Institute of Natural Sciences, Westlake Institute for Advanced Study, 310024, Hangzhou, China Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China;Westlake Univ, Sch Sci, Dept Chem, Hangzhou 310024, Peoples R China.;Westlake Inst Adv Study, Inst Nat Sci, Hangzhou 310024, Peoples R China. (creator_code:org_t)
- Springer Nature, 2024
- 2024
- Engelska.
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Ingår i: Nature Communications. - : Springer Nature. - 2041-1723. ; 15:1
- Relaterad länk:
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- The Mn4CaO5(6) cluster in photosystem II catalyzes water splitting through the Si state cycle (i = 0–4). Molecular O2 is formed and the natural catalyst is reset during the final S3 → (S4) → S0 transition. Only recently experimental breakthroughs have emerged for this transition but without explicit information on the S0-state reconstitution, thus the progression after O2 release remains elusive. In this report, our molecular dynamics simulations combined with density functional calculations suggest a likely missing link for closing the cycle, i.e., restoring the first catalytic state. Specifically, the formation of closed-cubane intermediates with all hexa-coordinate Mn is observed, which would undergo proton release, water dissociation, and ligand transfer to produce the open-cubane structure of the S0 state. Thereby, we theoretically identify the previously unknown structural isomerism in the S0 state that acts as the origin of the proposed structural flexibility prevailing in the cycle, which may be functionally important for nature’s water oxidation catalysis.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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