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Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites Analyzed on the Basis of Acid–Base Theory
https://oist.repo.nii.ac.jp/records/1071
https://oist.repo.nii.ac.jp/records/1071b200fe5a-6603-4726-b9ca-4580a8dfa7bb
名前 / ファイル | ライセンス | アクション |
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acsami.9b02374 (1.4 MB)
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ACS AuthorChoice
(https://pubs.acs.org/page/policy/authorchoice_termsofuse.html) |
Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2019-08-28 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites Analyzed on the Basis of Acid–Base Theory | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者(英) |
Juarez-Perez, Emilio J.
× Juarez-Perez, Emilio J.× Ono, Luis K.× Uriarte, Iciar× Cocinero, Emilio J.× Qi, Yabing |
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書誌情報 |
en : ACS Applied Materials & Interfaces 巻 11, 号 13, p. 12586-12593, 発行日 2019-03-08 |
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抄録 | ||||||
内容記述タイプ | Other | |||||
内容記述 | The correct identification of all gases released during hybrid perovskite degradation is of great significance to develop strategies to extend the lifespan of any device based on this semiconductor. CH3X (X = Br/I) is a released degradation gas/low boiling point liquid arising from methylammonium (MA+) based perovskites, which has been largely overlooked in the literature focusing on stability of perovskite solar cells. Herein, we present an unambiguous identification of CH3I release using microwave (rotational) spectroscopy. An experimental back-reaction test demonstrates that the well-known CH3NH2/HX degradation route may not be the ultimate degradation pathway of MAPbX3 in thermodynamic closed systems. Meanwhile, the CH3X/NH3 route cannot back-react selectively to MAX formation as occurred for the former back-reaction. Metadynamics calculations uncover the X halide effect on energy barriers for both degradation reactions showing a better stability of Br based perovskite ascribed to two aspects: (i) lower Brönsted–Lowry acidity of HBr compared to HI and (ii) higher nucleophilic character of CH3NH2 compared to NH3. The latter property makes CH3NH2 molecules stay preferentially attached on the electrophilic perovskite surface (Pb2+) during the dynamic simulation instead of being detached as observed for the NH3 molecule. | |||||
出版者 | ||||||
出版者 | American Chemical Society | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1944-8244 | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1944-8252 | |||||
PubMed番号 | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | PMID | |||||
関連識別子 | info:pmid/30848116 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1021/acsami.9b02374 | |||||
権利 | ||||||
権利情報 | © 2019 American Chemical Society | |||||
情報源 | ||||||
関連名称 | https://pubs.acs.org/page/policy/authorchoice_termsofuse.html | |||||
関連サイト | ||||||
識別子タイプ | URI | |||||
関連識別子 | https://pubs.acs.org/doi/10.1021/acsami.9b02374 | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 |