Inorganic Chemistry最新文献

{"title":"Investigation of the Defect Cu²⁺ Centers in the Paddle Wheel MOF: Defective Structures, EPR Spectra, and H₂O Adsorption.","authors":"Chang-Chun Ding, Yong-Qiang Li, Yu-Jie Sun, Wei Jin, Tong Liu, Jun-Shan Hu","doi":"10.1021/acs.inorgchem.4c04694","DOIUrl":"10.1021/acs.inorgchem.4c04694","url":null,"abstract":"<p><p>Due to the different Cu²⁺ centers, the _∞³[Cu₂^ICu₂^II(H₂O)₂L₂Cl₂] MOF has been widely studied using electron paramagnetic resonance (EPR) spectra, particularly regarding its capacity for gas molecule adsorption. In the present work, based on the occupation sites of Cu²⁺ in _∞³[Cu₂^ICu₂^II(H₂O)₂L₂Cl₂], three corresponding fragments, dimer [CuO₅]-[CuO₅] (C₀), defective [CuO₅] (C₁), and [CuN₄] (C₂), are established to investigate the two different EPR signals (S_a and S_b) and the local environment of Cu²⁺. By applying the order perturbation formulas of the spin-Hamiltonian parameters, C₀ and C₂ can be excluded because of the EPR silence of the antiferromagnetically coupled Cu²⁺ pair at low (7 K) temperatures and the silent signal of Cu¹⁺. Thus, two mononuclear Cu²⁺ ion defect species (C₁^a and C₁^b) in _∞³[Cu₂^ICu₂^II(H₂O)₂L₂Cl₂] can account for signals S_a and S_b, indicating two distinct surrounding environments of Cu²⁺. When the results from the density functional theory calculations are combined, the defective copper paddle wheel units are superior to the pristine ones in the adsorption of H₂O, which is beneficial to the electrochemical hydrogen evolution reaction (HER) and oxygen evolution reactions (OER). Therefore, the reliability of the perturbation method to investigate the EPR spectra and the adsorption behavior of MOFs is powerfully demonstrated, which can reduce the time consumed by current first-principles calculations.</p>","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":" ","pages":"14063-14072"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Wenyao Zhang*,&nbsp;Maiheliya Yahefu,&nbsp;Hongheng Chen,&nbsp;Yaqi Zhu and Qun Jing*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01270","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Qi-Qi Huang,&nbsp;Rongjian Sa,&nbsp;Chen Zhang,&nbsp;Deng-Xun Li,&nbsp;Siming Chen,&nbsp;Yanjie Zhang* and De-Jing Li*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01669","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Arshak A. Tsaturyan*,&nbsp;Ginevra Giobbio,&nbsp;Matteo Bonomo,&nbsp;Andrea Fin,&nbsp;Nadia Barbero,&nbsp;Raffaele Borrelli* and Claudia Barolo,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01156","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Run-Ze Wang,&nbsp; and ,&nbsp;Cui-Hua Zhao*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01268","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665284","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Carmen López-Chamorro,&nbsp;Antonio Pérez-Romero,&nbsp;Alicia Domínguez-Martín,&nbsp;Uroš Javornik,&nbsp;Oscar Palacios,&nbsp;Janez Plavec and Miguel A. Galindo*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01762","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Deshuai Xiao,&nbsp;Xinyuan Zhang*,&nbsp;Pifu Gong*,&nbsp;Zheshuai Lin,&nbsp;Zhanggui Hu and Ning Ye,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01921","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Yu-Jie Zhang,&nbsp;Lin Cheng,&nbsp;Ze-Yu Wang,&nbsp;Ze-Jia Shen,&nbsp;Fei-Fei Wang,&nbsp;Jun-Zheng Wang,&nbsp;Zi-Xin Qiu,&nbsp;Shuaihua Wang,&nbsp;Kai-Yao Wang* and Cheng Wang,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01997","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Peng Dai,&nbsp;Zhixuan Wang,&nbsp;Zhiyong Tang,&nbsp;Ziyan Zhang,&nbsp;Yanong Wang,&nbsp;Xiaoyu Yang,&nbsp;Jiang Jiang,&nbsp;Yejun Zhang* and Hongchao Yang*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c02229","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"Xu Liu,&nbsp;Hongtian Yang,&nbsp;Yide Han,&nbsp;Yufeng Liu,&nbsp;Ying Zhang and Xia Zhang*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"64 28","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.5c01746","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}