物理化学学报最新文献

{"title":"CdS/DBTSO-BDTO S-scheme photocatalyst for H2 production and its charge transfer dynamics","authors":"Jiajie Cai ,&nbsp;Chang Cheng ,&nbsp;Bowen Liu ,&nbsp;Jianjun Zhang ,&nbsp;Chuanjia Jiang ,&nbsp;Bei Cheng","doi":"10.1016/j.actphy.2025.100084","DOIUrl":"10.1016/j.actphy.2025.100084","url":null,"abstract":"<div><div>Photocatalytic hydrogen (H₂) production is a clean energy technology, with great potential for addressing the global energy crisis and related environmental problems. However, single-component photocatalysts often suffer from low efficiency primarily due to fast charge carrier recombination and the tradeoff between light-absorbing capacity and redox capabilities. Constructing heterojunctions provides a promising strategy to overcome these drawbacks, and S-scheme heterojunctions have recently stood out, demonstrating the capability to efficiently facilitate electron/hole separation, while maximizing the redox capability. Among them, polymer-based S-scheme photocatalysts are emerging, though the charge carrier dynamics in inorganic-organic S-scheme heterojunctions remain to be elucidated. Herein, we fabricated an S-scheme heterojunction comprised of the conjugated polymer dibenzothiophene-S,S-dioxide-<em>alt</em>-benzodithiophene (DBTSO-BDTO) and cadmium sulfide (CdS) for photocatalytic H₂ production. The S-scheme mechanism was verified using <em>in situ</em> irradiated X-ray photoelectron spectroscopy, and the charge carrier transfer dynamics were analyzed in depth using femtosecond transient absorption spectroscopy, which revealed that a considerable fraction of electrons undergo interfacial charge transfer in the CdS/DBTSO-BDTO composite. Owing to the improved charge separation efficiency and redox capability, the performance of the composite surpassed that of DBTSO-BDTO and CdS, and the H₂ evolution rate of the optimized CdS/DBTSO-BDTO material reached 3313 ​μmol ​h⁻¹ g⁻¹, three times that of pure CdS. The findings provide new insights into the electron transfer mechanisms of S-scheme heterojunctions, and can guide the design of polymer-based photocatalysts for solar fuel production.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 8","pages":"Article 100084"},"PeriodicalIF":10.8,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817443","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":"PEG-VN modified PP separator for high-stability and high-efficiency lithium-sulfur batteries","authors":"Yingtong Shi ,&nbsp;Guotong Xu ,&nbsp;Guizeng Liang ,&nbsp;Di Lan ,&nbsp;Siyuan Zhang ,&nbsp;Yanru Wang ,&nbsp;Daohao Li ,&nbsp;Guanglei Wu","doi":"10.1016/j.actphy.2025.100082","DOIUrl":"10.1016/j.actphy.2025.100082","url":null,"abstract":"<div><div>Lithium-sulfur (Li-S) batteries are regarded as one of the most promising candidates for next generation energy storage systems due to their high theoretical energy density. However, the practical application of Li-S batteries is limited by the low lithium ion (Li⁺) transport efficiency and the rapid capacity decay caused by the shuttle effect. Herein, we report a composite comprising Polyethylene glycol (PEG) and vanadium nitride (VN) nanosheets coated onto a commercial polypropylene (PP) separator, called PEG-VN@PP separator. The supercatalytic effect and adsorption properties exhibited by the VN nanosheets significantly enhance the conversion of polysulfides, thereby improving both the capacity and stability of Li-S batteries. Due to the coating of PEG, Li⁺ are attracted to the polar functional groups, enabling selective transport, which improves the transport efficiency of Li⁺ and the rate capability of Li-S batteries. The Li-S battery assembled with PEG-VN@PP exhibits a high specific capacity of 782.0 mAh·g⁻¹ and an average capacity decay of 0.048% per cycle at 1<em>C</em> (1675 ​mA·g⁻¹) for 700 cycles, using the carbon nanotubes/sulfur cathode with a sulfur mass loading of 1.2 ​mg·cm⁻².</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100082"},"PeriodicalIF":10.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767918","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":"Hollow AgPt@Pt core-shell cocatalyst with electron-rich Ptδ− shell for boosting selectivity of photocatalytic H2O2 production for faceted BiVO4","authors":"Yu Wang ,&nbsp;Haiyang Shi ,&nbsp;Zihan Chen ,&nbsp;Feng Chen ,&nbsp;Ping Wang ,&nbsp;Xuefei Wang","doi":"10.1016/j.actphy.2025.100081","DOIUrl":"10.1016/j.actphy.2025.100081","url":null,"abstract":"<div><div>Platinum (Pt) is an excellent oxygen reduction cocatalyst with great potential for the photocatalytic production of H₂O₂. However, its catalytic efficiency is limited by the strong adsorption of O₂, which facilitates O–O bond cleavage and reduces selectivity for the 2-electron oxygen reduction reaction (ORR). Fortunately, the strength of the Pt–O bond can be weakened by adjusting the structure of the cocatalyst to modify the electronic structure of Pt. In this paper, Pt and Ag cocatalysts are successively modified on the (010) facet of BiVO₄ through a two-step photodeposition method. Due to the occurrence of a displacement reaction during the process, a synergistic catalyst with a hollow AgPt alloy core and an electron-rich Pt^{<em>δ</em>−} shell (AgPt@Pt) structure is ultimately synthesized. Photocatalytic experiments demonstrated that the H₂O₂ production from BiVO₄ modified with hollow AgPt@Pt reached an impressive 1021.5 ​μmol ​L⁻¹. This corresponds to an AQE of 5.1%, which is 28.6 times higher than that of the Pt/BiVO₄ photocatalyst with only 35.7 ​μmol ​L⁻¹. Furthermore, research results show that AgPt can transfer electrons to the Pt shell to generate electron-rich Pt^{<em>δ</em>−} active sites, thus increasing the antibonding orbital occupancy of Pt–O_ads in AgPt@Pt catalysts. This electron redistribution weakens the adsorption strength of O₂ on Pt, promoting the 2-electron ORR and facilitating the efficient generation of H₂O₂. This synthesis strategy offers a versatile approach for preparing other Pt-based nano-alloy cocatalysts with improved activity for the selective reduction of O₂ to H₂O₂.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100081"},"PeriodicalIF":10.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714321","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":"Modulating dz2-orbital occupancy of Au cocatalysts for enhanced photocatalytic H2O2 production","authors":"Xiaofang Li,&nbsp;Zhigang Wang","doi":"10.1016/j.actphy.2025.100080","DOIUrl":"10.1016/j.actphy.2025.100080","url":null,"abstract":"","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100080"},"PeriodicalIF":10.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759075","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":"Exploring Zn doped NiBP microspheres as efficient and stable electrocatalyst for industrial-scale water splitting","authors":"Sumiya Akter Dristy,&nbsp;Md Ahasan Habib,&nbsp;Shusen Lin,&nbsp;Mehedi Hasan Joni,&nbsp;Rutuja Mandavkar,&nbsp;Young-Uk Chung,&nbsp;Md Najibullah,&nbsp;Jihoon Lee","doi":"10.1016/j.actphy.2025.100079","DOIUrl":"10.1016/j.actphy.2025.100079","url":null,"abstract":"<div><div>Green hydrogen holds great promise for the future energy ecosystem and designing alternative electrocatalysts is essential for industrial-scale green hydrogen production for high-current water splitting under industrial conditions. Herein, the Zn-doped NiBP microsphere electrocatalyst is fabricated <em>via</em> a multi-step process combining hydrothermal and electrochemical approaches, followed by post-annealing. The optimized Zn/NiBP electrode outperforms the majority of previously reported catalysts, with low overpotentials of 95 ​mV for HER (hydrogen evolution reaction) and 280 ​mV for OER (oxygen evolution reaction) at 100 ​mA ​cm⁻² in 1 ​mol ​L⁻¹ KOH. The bifunctional Zn/NiBP || Zn/NiBP demonstrates a 3.10 ​V cell voltage at 2000 ​mA ​cm⁻² in 1 ​mol ​L⁻¹ KOH, surpassing the benchmark Pt/C || RuO₂ systems. The Pt/C || Zn/NiBP hybrid system exhibits exceptionally low cell voltages of 2.50 and 2.30 ​V at 2000 ​mA ​cm⁻² in 1 and 6 ​mol ​L⁻¹ KOH respectively, demonstrating excellent overall water-splitting performance under challenging industrial conditions. Furthermore, the 2-E system shows remarkable stability over 120 ​h at 1000 ​mA ​cm⁻² in 1 and 6 ​mol ​L⁻¹ KOH, indicating the robust anti-corrosion properties of the Zn/NiBP microspheres. Zn-doped NiBP microspheres exhibit enhanced electrochemical conductivity, active surface area and intrinsic electrocatalytic activity due to synergistic interactions among Zn, Ni, B and P, enabling rapid charge transfer and superior electrocatalytic performance for efficient hydrogen generation.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100079"},"PeriodicalIF":10.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684740","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":"Accurate and efficient prediction of Schottky barrier heights in 2D semimetal/silicon heterojunctions","authors":"Haiyu Zhu ,&nbsp;Zhuoqun Wen ,&nbsp;Wen Xiong ,&nbsp;Xingzhan Wei ,&nbsp;Zhi Wang","doi":"10.1016/j.actphy.2025.100078","DOIUrl":"10.1016/j.actphy.2025.100078","url":null,"abstract":"<div><div>The accurate prediction of the Schottky barrier height (SBH) holds significant importance for optimizing the performance of semimetal/semiconductor heterojunction devices. Two-dimensional semimetal/semiconductor heterostructures have now been extensively studied experimentally. However, first-principles predictions of the corresponding SBH typically require solving the ab initio Hamiltonian in supercells containing more than 10³ atoms. This high computational complexity not only results in extremely low efficiency but also hinders the design and optimization of heterojunction devices. Herein, we apply density functional theory with a core-level energy alignment method for transition-metal-ditelluride semimetal/silicon junctions, which enables a reduction in supercell size by one order of magnitude. The predicted SBHs show excellent agreement with experiment. We further investigate different 2D semimetal compounds, finding that all candidates exhibit lower SBHs for holes than electrons, with thickness effects becoming negligible beyond three to five layers. This study presents an efficient framework for calculating SBH in complex heterostructures and provides theoretical guidance for the efficient design of high-performance 2D semimetal heterojunction devices.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100078"},"PeriodicalIF":10.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704031","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":"Facile synthesis of hierarchical Ti3C2/Bi12O17Br2 Schottky heterojunction with photothermal effect for solar–driven antibiotics photodegradation","authors":"Chao Liu ,&nbsp;Huan Yu ,&nbsp;Jiaming Li ,&nbsp;Xi Yu ,&nbsp;Zhuangzhi Yu ,&nbsp;Yuxi Song ,&nbsp;Feng Zhang ,&nbsp;Qinfang Zhang ,&nbsp;Zhigang Zou","doi":"10.1016/j.actphy.2025.100075","DOIUrl":"10.1016/j.actphy.2025.100075","url":null,"abstract":"<div><div>Photocatalytic technology is considered to be an efficient and green approach for removing tetracycline hydrochloride (TC) to meet the demands of sustainable development. Here, a facile stirring process was employed to construct Ti₃C₂/Bi₁₂O₁₇Br₂ (termed as TBOB) Schottky heterojunction with a hierarchical structure, in which the Bi₁₂O₁₇Br₂ component was closely deposited on the surface of Ti₃C₂. The TC photodegradation performance was estimated for all catalysts under simulated solar light. Compared with Bi₁₂O₁₇Br₂, TBOB materials exhibited the superior photodegradation activity due to the synergistic effect between Ti₃C₂ and Bi₁₂O₁₇Br₂, which could increase light harvesting capacity derived from Ti₃C₂ loading, promote the charge carrier separation due to the formed Schottky heterojunction, and facilitate surface reaction kinetics owing to the photothermal effect. Besides, some crucial influencing factors on the photocatalytic performance over TBOB composites were separately studied in detail. The free radical capture experiment and electron paramagnetic resonance (EPR) technique confirmed the predominant active species of •O₂⁻ and e⁻ for the TC photodegradation. Combined with experimental analysis and theoretical calculations, insight into the charge carrier transfer and photodegradation mechanisms were proposed. This study provides theoretical and experimental insights for the rational design of high-efficiency photothermal<strong>-</strong>assisted Ti₃C₂_-based photocatalysts.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100075"},"PeriodicalIF":10.8,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143621186","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":"Efficient adsorption of hardness ions by a mordenite-loaded, nitrogen-doped porous carbon nanofiber cathode in capacitive deionization","authors":"Jun Huang ,&nbsp;Pengfei Nie ,&nbsp;Yongchao Lu ,&nbsp;Jiayang Li ,&nbsp;Yiwen Wang ,&nbsp;Jianyun Liu","doi":"10.1016/j.actphy.2025.100066","DOIUrl":"10.1016/j.actphy.2025.100066","url":null,"abstract":"<div><div>Water hardness, predominantly due to the presence of Ca²⁺ and Mg²⁺ ions, presents significant challenges to water quality and public health. Addressing this issue necessitates effective water softening, which remains a pivotal task in water treatment. Capacitive deionization (CDI) has emerged as a promising technology for selective hardness removal, leveraging the low-cost, non-toxic and environmentally friendly selective electrode materials. Electrospun nanofibers, characterized by their three-dimensional porous structure, offer good flexibility, high specific surface area and excellent electrical conductivity. Their components can be tailored to meet the specific requirements. In this study, we incorporated mordenite (MOR), noted for its excellent ion-exchange capacity, into self-supporting nitrogen-doped carbon nanofibers (N–CNF) via electrospinning a blend of polyacrylonitrile (PAN), urea, and MOR, followed by carbonization. The resulting mordenite-loaded N–CNF composite (MOR@N–CNF) exhibited good flexibility and high conductivity. Scanning electron microscopy and X-ray diffraction analysis confirmed the presence and uniform distribution of MOR within the CNF matrix. X-ray photo spectroscopy demonstrated an increase in nitrogen content in MOR@N–CNF. In addition, the MOR@N–CNF composite displayed enhanced hydrophilicity and an increased specific surface area. When used as a self-supporting electrode, MOR@N–CNF exhibited the electrochemical specific capacitance of 162.7 ​F/g, with the specific capacitance retention of 60% in a CaCl₂ solution. In an asymmetric CDI setup with activated carbon (AC) as the anode, the MOR@N–CNF cathode demonstrated outstanding adsorption capacities of 1501 and 1416 ​μmol/g for Mg²⁺ and Ca²⁺, respectively. The composite electrode exhibited high selectivity for Mg²⁺ and Ca²⁺ over Na⁺ with a selectivity factor of 9.7 and 8.9, respectively. These attributes endow the material with exceptional ability to discriminate between divalent and monovalent ions, thereby enhancing its potential for hardness removal. Furthermore, the electrode retained 78% of its adsorption capacity after 40 cycles, demonstrating robust cyclic stability, and ensuring long-term CDI operation. This work provides a new strategy for preparing ion-exchange material-based composite electrodes and highlights the potential of CDI technology in hard water softening.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100066"},"PeriodicalIF":10.8,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551997","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":"Recent advances in synergistic catalytic valorization of CO2 and hydrocarbons by heterogeneous catalysis","authors":"Honghong Zhang ,&nbsp;Zhen Wei ,&nbsp;Derek Hao ,&nbsp;Lin Jing ,&nbsp;Yuxi Liu ,&nbsp;Hongxing Dai ,&nbsp;Weiqin Wei ,&nbsp;Jiguang Deng","doi":"10.1016/j.actphy.2025.100073","DOIUrl":"10.1016/j.actphy.2025.100073","url":null,"abstract":"<div><div>The escalating frequency of extreme weather events globally has necessitated immediate action to mitigate the impacts and threats posed by excessive greenhouse gas emissions, particularly carbon dioxide (CO₂). Consequently, reducing CO₂ emissions has become imperative, with decarbonization techniques being extensively investigated worldwide to achieve net-zero emissions. From an energy perspective, CO₂ represents an abundant and low-cost carbon resource that can be converted into high-value chemical products through reactions with hydrocarbons, including alkanes, alkenes, aromatic hydrocarbons, and polyolefins. Through hydrogen transfer, CO₂ can be reduced to CO, accompanied by the formation of H₂O. CO₂ and hydrocarbons can also be transformed into syngas (CO and H₂) <em>via</em> dry reforming. Furthermore, CO₂ can be incorporated into hydrocarbon molecules, resulting in carbon chain growth, such as the production of alcohols, carboxylic acids, and aromatics. However, due to the thermodynamic stability and kinetic inertness of CO₂, as well as the high bond energy and low polarity of hydrocarbon C–H bonds, the conversion of CO₂ and hydrocarbons remains a highly challenging and demanding strategic objective. This review focuses on the synergistic catalytic valorization of CO₂ and hydrocarbons using heterogeneous catalysts, summarizing recent advancements in coupling CO₂ with various hydrocarbons. It also examines relevant kinetic models, including Langmuir-Hinshelwood and Eley-Rideal mechanisms. For catalyst design, bifunctional catalysts with distinct active sites can independently activate these two reactive molecules, and the modulation of acid-base properties, oxygen vacancies, and interfacial interactions represents an effective strategy to optimize catalytic performance. Finally, future directions for advancing CO₂-hydrocarbon co-utilization technologies are proposed, along with recommendations for low-carbon development strategies.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100073"},"PeriodicalIF":10.8,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592144","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":"Modulating the d-band center of NNU-55(Fe) for enhanced CO2 adsorption and photocatalytic activity","authors":"Xueqi Yang ,&nbsp;Juntao Zhao ,&nbsp;Jiawei Ye ,&nbsp;Desen Zhou ,&nbsp;Tingmin Di ,&nbsp;Jun Zhang","doi":"10.1016/j.actphy.2025.100074","DOIUrl":"10.1016/j.actphy.2025.100074","url":null,"abstract":"<div><div>Photocatalytic reduction of carbon dioxide (CO₂) has emerged as an effective technology to transform CO₂ into valuable chemicals. Metal-organic frameworks (MOFs) show great promise due to their adjustable structures, huge specific surface areas, excellent catalytic properties, and remarkable photo responsiveness. Herein, the MOF material NNU-55(Fe) was employed for the photocatalytic transformation of CO₂ into carbon monoxide (CO). Through electronic modulation of the active metal center (Fe–N4) <em>via</em> inorganic anionic ligand tuning, the photocatalytic performance of NNU-55(Fe) MOFs can be easily regulated. Notably, NO₃⁻-coordinated NNU-55(Fe) demonstrated superior catalytic performance compared to SO₄²⁻- and Cl⁻-coordinated catalysts, achieving a CO production of 124 ​μmol·g⁻¹ within 3 ​h. The stronger electron donation capacity of NO₃⁻ leads to an improved electron density of Fe centers, which lowers the Fe <em>d</em>-band center and enhances the bonding orbital occupancy in the adsorption system, thereby increasing the adsorption strength of CO₂ and reduction activity. This study highlights a simple strategy for altering the catalytic activity and electrical structure of MOFs by altering the coordinated inorganic ligands of metal sites, offering a novel approach to developing efficient photocatalytic materials.</div></div>","PeriodicalId":6964,"journal":{"name":"物理化学学报","volume":"41 7","pages":"Article 100074"},"PeriodicalIF":10.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577793","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}