Coordination Chemistry Reviews最新文献

筛选
英文 中文
Design of the photocatalyst for H2O2 production by oxygen reduction reaction 氧还原反应产H2O2光催化剂的设计
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-21 DOI: 10.1016/j.ccr.2025.216993
Mengxi Tan , Ziyin Yao , Lushan Ma , Fenghui Cao , Yifan Peng , Jing Chen , Yang Bai
{"title":"Design of the photocatalyst for H2O2 production by oxygen reduction reaction","authors":"Mengxi Tan ,&nbsp;Ziyin Yao ,&nbsp;Lushan Ma ,&nbsp;Fenghui Cao ,&nbsp;Yifan Peng ,&nbsp;Jing Chen ,&nbsp;Yang Bai","doi":"10.1016/j.ccr.2025.216993","DOIUrl":"10.1016/j.ccr.2025.216993","url":null,"abstract":"<div><div>Photocatalytic oxygen reduction reaction (ORR) for hydrogen peroxide (H₂O₂) synthesis has gained significant attention as an environmentally benign and sustainable alternative to the energy-intensive anthraquinone process. In recent years, substantial progress has been achieved in research related to photocatalytic ORR. However, energy conversion efficiency is still limited by challenges in mass transfer and surface reaction kinetics. The development of high-performance photocatalysts is essential for realizing energetic solar energy conversion for H₂O₂ production. In this review, based on the basic principle of photocatalytic H₂O₂ generation, we systematically deconstruct the design strategies of photocatalysts from three key factors determining the performance, namely, the utilization rate of photogenerated charge, the availability of surface oxygen, and the formation and adsorption of OOH<sup>⁎</sup>. Simultaneously, the future research direction and potential breakthroughs in this rapidly developing field are prospected. This review aims to offer valuable insights into the rational design of ideal photocatalysts to accelerate the advancement of solar-powered H<sub>2</sub>O<sub>2</sub> production.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216993"},"PeriodicalIF":20.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polymer grafting on MXene as a versatile nanoplatform: Synthesis and applications 多功能纳米平台MXene的聚合物接枝:合成与应用
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-21 DOI: 10.1016/j.ccr.2025.216989
Majid Moussaei , Milad Babazadeh-Mamaqani , Hossein Roghani-Mamaqani , Vahid Haddadi-Asl , Hossein Riazi
{"title":"Polymer grafting on MXene as a versatile nanoplatform: Synthesis and applications","authors":"Majid Moussaei ,&nbsp;Milad Babazadeh-Mamaqani ,&nbsp;Hossein Roghani-Mamaqani ,&nbsp;Vahid Haddadi-Asl ,&nbsp;Hossein Riazi","doi":"10.1016/j.ccr.2025.216989","DOIUrl":"10.1016/j.ccr.2025.216989","url":null,"abstract":"<div><div>Polymer grafting on MXene surface and its applications in smart technologies have attracted considerable interest recently. MXenes, a group of two-dimensional (2D) transition metal carbides, nitrides, or carbonitrides, possess remarkable mechanical properties, high surface area, and outstanding electrical conductivity. Covalent polymer grafting on MXene surface through in situ polymerization methods and various coupling reactions forms composite structures with enhanced properties. For example, it can increase the interlayer distance, enhance ion and electron transport, adjust surface hydrophilicity, improve stability in various environments and facilitate the assembly of MXene-polymer structures. These enhanced properties facilitate further development of advanced materials in real-world applications. This review comprehensively examines recent advances in the covalent and non-covalent functionalization of MXenes with polymers, focusing on the underlying coordination chemistry between MXene surface terminations and polymer functional groups. Key advanced polymerization techniques, such as surface-initiated free radical polymerization, controlled radical polymerization, ring-opening polymerization, and Diels-Alder cycloaddition are critically analyzed for their grafting efficiency and control over interfacial architecture. Through case studies across energy devices, sensors, biomedicine, water treatment, and corrosion-resistant coatings, it is highlighted how covalently polymer-grafted MXenes outperform their pristine counterparts. The review concludes by outlining challenges and opportunities for advancing MXene–polymer nanoplatforms through rational design of interfacial chemistry and molecular architecture.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216989"},"PeriodicalIF":20.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Book review-Electronic Structure and Properties of Transition Metal Compounds – Theory and Applications (Third edition) Isaac B. Bersuker and Yang Liu. John Willey & Sons, Inc., Hoboken, New Jersey, 2025, 826 + xxxvi pp;ISBN 9781394178896 (hardback); 9781394178902 (adobe pdf); 9781394178919 (epub) 书评-过渡金属化合物的电子结构和性质-理论与应用(第三版)John Willey & Sons, Inc.,新泽西州霍博肯,2025,826 + xxxvi pp;ISBN 9781394178896(精装本);9781394178902 (adobe pdf);9781394178919 (epub)
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-21 DOI: 10.1016/j.ccr.2025.216994
Pablo García-Fernández
{"title":"Book review-Electronic Structure and Properties of Transition Metal Compounds – Theory and Applications (Third edition) Isaac B. Bersuker and Yang Liu. John Willey & Sons, Inc., Hoboken, New Jersey, 2025, 826 + xxxvi pp;ISBN 9781394178896 (hardback); 9781394178902 (adobe pdf); 9781394178919 (epub)","authors":"Pablo García-Fernández","doi":"10.1016/j.ccr.2025.216994","DOIUrl":"10.1016/j.ccr.2025.216994","url":null,"abstract":"","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216994"},"PeriodicalIF":20.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis strategies, functionalization, and biomedical applications of MOF/MXene hybrid composites MOF/MXene杂化复合材料的合成策略、功能化及生物医学应用
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-21 DOI: 10.1016/j.ccr.2025.217002
Giang Thanh Tran , Thuy Thi Thanh Nguyen , Thuan Van Tran
{"title":"Synthesis strategies, functionalization, and biomedical applications of MOF/MXene hybrid composites","authors":"Giang Thanh Tran ,&nbsp;Thuy Thi Thanh Nguyen ,&nbsp;Thuan Van Tran","doi":"10.1016/j.ccr.2025.217002","DOIUrl":"10.1016/j.ccr.2025.217002","url":null,"abstract":"<div><div>As constructed by metal ions and organic linkers, metal-organic frameworks (MOFs) have many benefits such as exceptional pore structure, versatility, and multi-functionality. MXenes are a new class of two-dimensional transition metal carbides and nitrides, and have attracted significant attention due to the exceptional electrical conductivity, mechanical robustness, and hydrophilic nature. However, MOFs suffer difficulties such as instability and low electrical conductivity while MXenes are susceptible to oxidation, which can compromise structural integrity and diminish functionality. The integration of MXenes and metal-organic frameworks (MOFs) has created cutting-edge developing materials that can solve these problems. Herein, we review the synthesis strategies and surface functionalization of MOF/Mxene-based composites and derivatives. The synthesis strategies for MOF/MXene hybrids primarily employ with two main pathways including in-situ and ex-situ mixing methods. The surface functionalization of MOF/Mxene-based composites such as in-situ polymerization was examined. These functionalization strategies bring MOF/MXene-based composites for potential biomedical applications such as drug delivery, wound healing antibiotic and biosensing activities. Although there are many issues such as toxicity and biocompatibility, MOF/MXene-based composites and derivatives may be still applied in the diverse fields.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 217002"},"PeriodicalIF":20.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Advances in metal-organic frameworks for cardiovascular therapy: from structural design to preclinical applications 心血管治疗金属-有机框架的进展:从结构设计到临床前应用
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-21 DOI: 10.1016/j.ccr.2025.216971
Xueying Ge , Yongbin Liu , Xin Zhao , Ayman Nafady , Gogol Bhattacharya , Junhua Mai , Abdullah M. Al-Enizi , Roderic I. Pettigrew , Shengqian Ma
{"title":"Advances in metal-organic frameworks for cardiovascular therapy: from structural design to preclinical applications","authors":"Xueying Ge ,&nbsp;Yongbin Liu ,&nbsp;Xin Zhao ,&nbsp;Ayman Nafady ,&nbsp;Gogol Bhattacharya ,&nbsp;Junhua Mai ,&nbsp;Abdullah M. Al-Enizi ,&nbsp;Roderic I. Pettigrew ,&nbsp;Shengqian Ma","doi":"10.1016/j.ccr.2025.216971","DOIUrl":"10.1016/j.ccr.2025.216971","url":null,"abstract":"<div><div>Cardiovascular diseases are projected to account for over 40 % of global mortality by 2030, with current pharmaceutical treatments limited by poor pharmacokinetics, suboptimal biocompatibility, and concerns regarding long-term safety. Nanoparticles, including organic soft and inorganic hard nanoparticles, have shown promise as drug delivery systems, but face challenges to sufficient loading capacity and surface functionalization. Metal-organic frameworks (MOFs), an emerging class of inorganic-organic hybrid porous coordination solids, have emerged as transformative materials in modern engineering medicine, overcoming these limitations due to their high specific surface areas, tunable porosity, and flexibility in design. These properties, which can be tailored by selecting appropriate organic linkers and metal-containing nodes, enable MOFs to excel in drug loading and targeted delivery while maintaining favorable biocompatibility, thereby offering significant potential in cardiovascular treatment. Despite being cataloged in over 90,000 structures, the translation of MOFs from basic research to preclinical evaluation and eventual clinical applications remains underexplored. This review aims to bridge this gap by focusing on the design of MOFs tailored for cardiovascular therapeutic applications. It discusses the structure and properties of MOFs, including their metal and ligand selection, cargo loading and encapsulation capabilities, functionalization strategies and carbonization techniques, while highlighting their potential in the treatment of cardiovascular diseases such as atherosclerosis, thrombosis, myocardial infarction, and critical limb ischemia. We also discuss the challenges and limitations associated with MOFs, including structural validation, reproducibility, scalability and toxicity concerns, along with their translational potential. By connecting the fundamental design principles of MOFs to their preclinical cardiovascular applications, this review aims to inspire further research into the translation of MOFs into effective treatment for cardiovascular disease.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216971"},"PeriodicalIF":20.3,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Harnessing smart nanomaterials to redefine diagnostics and therapy for critical diseases 利用智能纳米材料重新定义重大疾病的诊断和治疗
IF 20.6 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-21 DOI: 10.1016/j.ccr.2025.216991
Meng Li, Qidong Huo, Zhongmin Tang
{"title":"Harnessing smart nanomaterials to redefine diagnostics and therapy for critical diseases","authors":"Meng Li, Qidong Huo, Zhongmin Tang","doi":"10.1016/j.ccr.2025.216991","DOIUrl":"https://doi.org/10.1016/j.ccr.2025.216991","url":null,"abstract":"No Abstract","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"95 1","pages":""},"PeriodicalIF":20.6,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Metal-organic frameworks for ethane-selective adsorption: A comprehensive review on structural design and separation applications 乙烷选择性吸附金属-有机框架:结构设计与分离应用综述
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-20 DOI: 10.1016/j.ccr.2025.216974
Lu Zhang , Yi Wang , Yang Chen , Zilin Wu , Jian Tan , Jinping Li , Banglin Chen , Libo Li
{"title":"Metal-organic frameworks for ethane-selective adsorption: A comprehensive review on structural design and separation applications","authors":"Lu Zhang ,&nbsp;Yi Wang ,&nbsp;Yang Chen ,&nbsp;Zilin Wu ,&nbsp;Jian Tan ,&nbsp;Jinping Li ,&nbsp;Banglin Chen ,&nbsp;Libo Li","doi":"10.1016/j.ccr.2025.216974","DOIUrl":"10.1016/j.ccr.2025.216974","url":null,"abstract":"<div><div>Developing adsorption separation processes based on ethane-selective (C<sub>2</sub>H<sub>6</sub>-selective) adsorbents to replace energy-intensive cryogenic distillation is a promising alternative to purifying ethylene (C<sub>2</sub>H<sub>4</sub>), yet it remains challenging. The emergence of porous metal–organic frameworks (MOFs) has significantly advanced research on C<sub>2</sub>H<sub>6</sub>-selective adsorbents, enabling researchers to enhance C<sub>2</sub>H<sub>6</sub>-selective adsorption by accurately adjusting the pore size and surface chemical properties of these materials. Although extensive research in this field, the understanding of the structural recognition mechanisms is still insufficient, and further systematic studies are urgently needed to boost the selective adsorption performance of C<sub>2</sub>H<sub>6</sub> and overcome the challenges posed by complex separation systems and industrial applications. This review is the first to systematically summarize the research advancements of C<sub>2</sub>H<sub>6</sub>-selective adsorbents during the past 15 years, and deeply explores their structural recognition mechanism, including flexible gate-opening, open-metal sites modification, pore surface regulation and confined pore space. In addition, the development from MOFs to other new porous materials and the application from two-component to multi-component separation system are summarized. Finally, this review offers a concise evaluation of the future development trends of C<sub>2</sub>H<sub>6</sub>-selective adsorbents and identifies the challenges that may arise in translating MOFs from academic research to practical industrial applications.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216974"},"PeriodicalIF":20.3,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144664416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrogen production via nanocatalyzed ammonia borane hydrolysis: State of the art, recent progress and perspectives 纳米催化氨硼烷水解制氢:现状、最新进展和展望
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-20 DOI: 10.1016/j.ccr.2025.216871
Tiansheng Wang , Jean-René Hamon , Changlong Wang , Didier Astruc
{"title":"Hydrogen production via nanocatalyzed ammonia borane hydrolysis: State of the art, recent progress and perspectives","authors":"Tiansheng Wang ,&nbsp;Jean-René Hamon ,&nbsp;Changlong Wang ,&nbsp;Didier Astruc","doi":"10.1016/j.ccr.2025.216871","DOIUrl":"10.1016/j.ccr.2025.216871","url":null,"abstract":"<div><div>The production, transport and utilization of hydrogen (H<sub>2</sub>), a green energy source, are now essential to our modern society in order to face ecological issues involved with fossil fuels that generate CO<sub>2</sub> and toxic particles. Therefore, the search of safe H<sub>2</sub> carriers that are stable in water and have a high hydrogen atom content is promising. Ammonia borane hydrolysis (ABH) is now considered as a possible candidate process to safely generate H<sub>2</sub> upon nanocatalysis. After recalling the historical context and early mechanistic proposals, this review presents the compared efficiencies of various nanomaterials, including a choice of sophisticated supports in room temperature catalysis and photocatalysis of H<sub>2</sub> generation upon ABH. Pioneering works in the late 2000s and most remarkable reports from the 2010s are recalled, and the articles from the last three years are reviewed. The turnover frequency (TOF) and activation energy (<em>E</em><sub>a</sub>) of various nanocatalysts are compared, and the mechanisms are discussed, in particular the electronic interactions involved between the metals, heteroatoms and supports are examined in the light of Density Functional Theory (DFT) calculations. The review also includes discussions of the authors' groups results and catalytic proposals on the particularly efficient thermal and photolytic ABH reactions catalyzed by metal and alloy nanocatalysts embedded in the zeolitic imidazolate framework (ZIF)-8. As a complement, the main catalyst performances (TOF and <em>E</em><sub>a</sub>) during the last five years are summarized in tables. In conclusion, the main progress in H<sub>2</sub> generation from ABH is summarized in this review, and perspectives are provided concerning the possible utilization of H<sub>2</sub> generated from catalyzed ABH as portable H<sub>2</sub> storage devices. Recent progress in ABH has shown that, with the best catalyst designs, H<sub>2</sub> is release at RT within a few seconds at room temperature (TOFs of several thousands mol<sub>H2</sub> mol<sub>cat</sub><sup>−1</sup> min<sup>−1</sup>), which is far superior for H<sub>2</sub> storage to physisorption that requires large material amounts or other chemisorption materials such as Mg, since high temperatures such as 300 °C are necessary for H<sub>2</sub> release from MgH<sub>2</sub>. Much work involving AB recycling is still necessary in the near future, however, in order to commercially extend ABH to Hydrogen Fuel Cell powering.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216871"},"PeriodicalIF":20.3,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2D metal-organic frameworks and their composites for water splitting: Catalytic insights, synthesis pathways, and structural engineering strategies 用于水分解的二维金属有机框架及其复合材料:催化见解、合成途径和结构工程策略
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-19 DOI: 10.1016/j.ccr.2025.216985
Muhammad Salman , Hongbo Zhou , Shahzad Ahmed , Zhenyuan Ji , Xiaoping Shen , Afzal Khan , Waleed Yaseen
{"title":"2D metal-organic frameworks and their composites for water splitting: Catalytic insights, synthesis pathways, and structural engineering strategies","authors":"Muhammad Salman ,&nbsp;Hongbo Zhou ,&nbsp;Shahzad Ahmed ,&nbsp;Zhenyuan Ji ,&nbsp;Xiaoping Shen ,&nbsp;Afzal Khan ,&nbsp;Waleed Yaseen","doi":"10.1016/j.ccr.2025.216985","DOIUrl":"10.1016/j.ccr.2025.216985","url":null,"abstract":"<div><div>In response to the challenges of climate change and energy insecurity, electrochemical water splitting, which generates green hydrogen energy through the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), plays a pivotal role in achieving carbon neutrality by offering a sustainable energy pathway. Two-dimensional metal-organic frameworks (2D MOFs) have emerged as next-generation electrocatalysts due to their unique structural properties such as atomic-scale thickness, abundant active sites, high surface area, tunable porosity, and flexible structure modulations, which collectively enhance electrical conductivity, catalytic activity, and long-term stability. This review systematically summarizes recent progress in 2D MOF-based electrocatalysts for HER, OER, and overall water splitting, starting with an overview of the fundamental principles of water electrolysis. It focuses on advanced synthetic methodologies for 2D MOFs and their composites to boost catalytic performance, explores structural engineering approaches, including defect engineering, ligand engineering, and metal node engineering, to optimize their electronic structures and catalytic activity, and highlights the integration of 2D MOFs with conductive materials to improve conductivity, stability, and overall performance. This review not only presents the cutting-edge developments in 2D MOF-based electrocatalysts but also provides insights into future directions for designing high-performance 2D MOF materials in sustainable energy conversion technologies.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216985"},"PeriodicalIF":20.3,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-principles calculation studies of metal-organic frameworks and their derivatives for electrochemical energy conversion and storage 电化学能量转换与存储用金属-有机骨架及其衍生物的第一性原理计算研究
IF 20.3 1区 化学
Coordination Chemistry Reviews Pub Date : 2025-07-19 DOI: 10.1016/j.ccr.2025.216982
Yuanxiang Fu , Wei Qiu , Sheng-Hua Zhou , Hongsheng Huang , Yuhong Luo , Xiaoming Lin , Qi-Long Zhu
{"title":"First-principles calculation studies of metal-organic frameworks and their derivatives for electrochemical energy conversion and storage","authors":"Yuanxiang Fu ,&nbsp;Wei Qiu ,&nbsp;Sheng-Hua Zhou ,&nbsp;Hongsheng Huang ,&nbsp;Yuhong Luo ,&nbsp;Xiaoming Lin ,&nbsp;Qi-Long Zhu","doi":"10.1016/j.ccr.2025.216982","DOIUrl":"10.1016/j.ccr.2025.216982","url":null,"abstract":"<div><div>Researchers are increasingly focusing on seeking for advanced electrode materials for high-performance secondary batteries and electrocatalysis. One effective method involves the density functional theory-based first-principles calculations, which is used to design and fabricate novel electrode materials. This computational approach predicts electronic structures, chemical bonding, and electrochemical properties at the atomic scale to evaluate their energy storage and conversion performance. Among all energy materials, metal-organic frameworks (MOFs) and their derivatives exhibit significant advantages over traditional electrode materials. These advantages include cost-effective synthesis, high specific surface area, tunable porosity, customizable functionality, electrochemical stability, and their potential to form elaborate heterostructures. First-principles calculations effectively predict the electronic structures of MOF-based materials and the mechanisms of energy conversion and storage. This review pays close attention to the adsorption and diffusivity of metal ions within the porous structures of MOFs and their derivatives, as well as their electrocatalytic behavior and structural stability under varying electrochemical conditions. The discussion begins with the significance of first-principles computation methods in electrochemistry, followed by their application in the study of the electrochemical behaviors of MOFs and derivatives in lithium-ion, sodium-ion, potassium-ion, and lithium‑sulfur batteries, supercapacitors, electrocatalysis, and other battery systems. Finally, we provide mechanistic insights and demonstrate the predictive potential of first-principles calculations for the proper development and optimization of MOF-based materials for diverse energy applications.</div></div>","PeriodicalId":289,"journal":{"name":"Coordination Chemistry Reviews","volume":"544 ","pages":"Article 216982"},"PeriodicalIF":20.3,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信