Journal of Physics and Chemistry of Solids最新文献_第8页

Optimisation of the synthesis of spherical ZSM-5 for the dehydration of methanol to dimethyl ether

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-19 DOI: 10.1016/j.jpcs.2025.112645

Małgorzata Rutkowska , Wiktoria Dubiel , Andrzej Kowalczyk , Aleksandra Jankowska , Zofia Piwowarska , Krzysztof Maćkosz , Jakub Kawałko , Barbara Gil , Lucjan Chmielarz

{"title":"Optimisation of the synthesis of spherical ZSM-5 for the dehydration of methanol to dimethyl ether","authors":"Małgorzata Rutkowska , Wiktoria Dubiel , Andrzej Kowalczyk , Aleksandra Jankowska , Zofia Piwowarska , Krzysztof Maćkosz , Jakub Kawałko , Barbara Gil , Lucjan Chmielarz","doi":"10.1016/j.jpcs.2025.112645","DOIUrl":"10.1016/j.jpcs.2025.112645","url":null,"abstract":"<div><div>In the presented work, spherical zeolite ZSM-5 was tested as a catalyst for the synthesis of a biofuel, dimethyl ether (DME) from methanol. Conventional zeolites with strong acid sites are very active in this reaction but are rapidly deactivated by coke deposits. To overcome this problem, spherical, hierarchical ZSM-5 was synthesised using mesoporous silica spheres (MSS) as a 'reactive' template, providing the source of silica templating the final morphology of the catalyst. A series of samples, subjected to hydrothermal treatment for 7–15 days, was prepared. At the beginning of the synthesis gel ageing, the MSS surface dissolute under basic conditions and, over time, crystallisation of ZSM-5 zeolite was observed on a spherical matrix. Prolonged crystallisation led to the complete ‘consumption’ of MSS and the formation of fully developed zeolite crystals. A 12-day hydrothermal treatment was found to be optimal to obtain a catalyst with very good characteristics of ZSM-5 zeolite (verified by X-ray diffraction and N2-sorption) and a spherical grain shape (SEM microscopy). The activity of the samples was compared to the conventional commercially available ZSM-5 zeolite. The spherical shape of the zeolite grains was found to have a positive effect on catalytic activity. The spherical MSS@ZSM-5_12d sample was more stable in the long-term catalytic test compared to the commercial ZSM-5 (a methanol conversion of about 90 % remained unchanged for about 15 h). Furthermore, in conventional ZSM-5, a higher amount of coke deposit was detected after the stability test (8.9 %, vs 7.2 % for the spherical sample, TG analysis, FT-IR spectroscopy).</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112645"},"PeriodicalIF":4.3,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An experimental study on corrosion resistance of Ti35 alloy and its high-fluence hydrogen bombardment behavior

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-19 DOI: 10.1016/j.jpcs.2025.112646

Tianci Liu , Xiaoxin Ge , Feida Chen , Yanxin Jiang , Hai Huang

{"title":"An experimental study on corrosion resistance of Ti35 alloy and its high-fluence hydrogen bombardment behavior","authors":"Tianci Liu , Xiaoxin Ge , Feida Chen , Yanxin Jiang , Hai Huang","doi":"10.1016/j.jpcs.2025.112646","DOIUrl":"10.1016/j.jpcs.2025.112646","url":null,"abstract":"<div><div>Ti35 alloy (Ti-6wt.%Ta) shows great potential for nuclear applications due to its excellent performance. However, the effects of corrosion and irradiation on the alloy are not fully understood. This study explores how residual stress and fluoride (0−10.0 mmol L−1) impact electrochemical corrosion and the microstructure changes from high-fluence hydrogen irradiation (1.8–7.2 × 1025 ions·cm−2). Findings indicate that the presence of tantalum facilitates the formation of the protective Ta2O5 layer and then improves the alloy's corrosion resistance. Cold rolling and annealing enhance Ti35's corrosion resistance by increasing the homogeneity of phase compositions and reducing residual stresses. However, increased fluoride in HNO3 forms hydrofluoric acid, which dissolves the oxide layer and decreases corrosion resistance, as quantified by increasing the corrosion rate from 0.0446 to 1.5178 mm·a−1. Despite this, the alloy maintains a passivated state with a balance between dissolution and reformulation of the passivation layer. Hydrogen ion implantation at 1000 K leads to the formation of phases such as TiH0.71, H2, and TiH2, and higher implantation fluences reveal more exposed grain boundaries and increased surface dehydrogenation. These insights are crucial for understanding Ti35's stress corrosion behavior and irradiation damage in nuclear facilities.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112646"},"PeriodicalIF":4.3,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Performance enhancement of CHTS-based solar cells using machine learning optimization techniques

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-18 DOI: 10.1016/j.jpcs.2025.112642

Neelima Singh , Bhaswata Kaushik , Mohit Agarwal

{"title":"Performance enhancement of CHTS-based solar cells using machine learning optimization techniques","authors":"Neelima Singh , Bhaswata Kaushik , Mohit Agarwal","doi":"10.1016/j.jpcs.2025.112642","DOIUrl":"10.1016/j.jpcs.2025.112642","url":null,"abstract":"<div><div>In the era of photovoltaics, metal chalcogenides exhibit promising photovoltaic performance owing to their optimal bandgap of 1 eV–1.5 eV. The current study focuses on the numerical simulation of the Cu2HgSnS4 (CHTS) based solar cell, with the initial device structure demonstrating a power conversion efficiency (PCE) of 21.16 %. Furthermore, various Machine Learning (ML) models are utilized to optimize the CHTS-based solar cell. Using ML techniques, accurate PCE predictions are made, which help simplify computation and improve the accuracy of the proposed model. Through the SCAPS-1D simulator, 729 datapoints are generated by varying the charge transport layers, absorber layer thickness (0.200 μm to 1.1 μm), defect density (1 × 1014 cm−3 to 1 × 1022 cm−3), and acceptor density (1 × 1012 cm−3 to 1 × 1020 cm−3). The boosting ML technique XGBoost is used for optimization, yielding the highest photovoltaic (PV) performance and improved accuracy. After identifying the best-suited model, the mean squared deviation and performance metrics such as MSE, R2, and CVS are calculated across 10 iterations, achieving the lowest mean squared error (MSE) of 0.036 ± 0.028 compared to other ML techniques. The optimized PV performance is obtained with VOC: 1.15 V, JSC: 33.53 mA/cm2, FF: 83.80 % and ƞ = 31.68 %, which is considered as a remarkable improvement in the PV industry. These predictions aligned closely with experimental benchmarks, validating the model's reliability for CHTS solar cell optimization. The proposed research provides new and significant insights for developing the CHTS-based solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112642"},"PeriodicalIF":4.3,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT screening of single atom catalysts in van der Waals gap of Ti3C2Tx MXenes for enhanced hydrogen evolution reaction

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-18 DOI: 10.1016/j.jpcs.2025.112635

Mohsen Tamtaji, Mohammad Kazemeini

{"title":"DFT screening of single atom catalysts in van der Waals gap of Ti3C2Tx MXenes for enhanced hydrogen evolution reaction","authors":"Mohsen Tamtaji, Mohammad Kazemeini","doi":"10.1016/j.jpcs.2025.112635","DOIUrl":"10.1016/j.jpcs.2025.112635","url":null,"abstract":"<div><div>Single-atom catalysts (SACs) on MXene surfaces are extensively studied for various electrochemical reactions. The impact of van der Waals (vdW) interactions, however, on such catalysts’ activity has not been systematically explored through a high throughput screening. The current study uses the vdW interactions in a double-layer Ti3C2Tx MXene to improve the hydrogen evolution reaction (HER). In this venue, the density functional theory (DFT + D3) was applied to study double-layer MXenes supported 3d, 4d, and 5d transition metals, labeled as MvdW@Ti3C2Tx. The goal was to identify SACs with appropriate electrochemical and thermodynamic stability and low HER overpotentials. It was discovered that, the HER may occur within the vdW gap of TcvdW@Ti3C2Tx and RevdW@Ti3C2Tx, resulting in overpotentials of 0.06 and 0.03 V, respectively. The improved HER activity was attributed to the charge density present in the corresponding vdW gaps. Density of states (DOS) analysis showed the hybridization of the dyz orbital of active sites with the s orbital of the H∗ intermediate through the HER. This work is of great importance in the discovery and design of multi-layer electrocatalysts, making vdW interactions an effective tool in electrochemistry at room temperature.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112635"},"PeriodicalIF":4.3,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Anchoring silver nanoparticles on graphene quantum dots: A highly efficient, green, and rapid nano-catalyst for the reduction of nitro compounds and tandem reductive Ugi reactions

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-18 DOI: 10.1016/j.jpcs.2025.112633

Saeed Torabi, Tahereh Nasiriani, Siamak Javanbakht, Ahmad Shaabani

{"title":"Anchoring silver nanoparticles on graphene quantum dots: A highly efficient, green, and rapid nano-catalyst for the reduction of nitro compounds and tandem reductive Ugi reactions","authors":"Saeed Torabi, Tahereh Nasiriani, Siamak Javanbakht, Ahmad Shaabani","doi":"10.1016/j.jpcs.2025.112633","DOIUrl":"10.1016/j.jpcs.2025.112633","url":null,"abstract":"<div><div>In this work, silver nanoparticles (AgNPs) were successfully anchored on the surface of graphene quantum dots (GQDs). The resulting GQDs/AgNPs were then applied as a nano-catalyst for the reduction of nitro compounds, after confirming their stability at various pH. For this purpose, the reduction of nitrobenzene (NB) was selected as a model reaction in the presence of sodium borohydride (NaBH4) under green conditions and controlled by UV–vis spectroscopy. The kinetic of the reaction was investigated and found that the reaction followed a pseudo-first-order kinetic model. Interestingly, further studies showed that a minimum amount of the catalyst (1 μg) exhibited excellent efficiency and achieved a high reduction rate. (observed rate constant, kobs = 2.5 × 10−3 s−1 and normalized rate constant, knor = 2500 s−1mg−1). Additionally, the catalytic activity of the resulting GQDs/AgNPs was examined to promote the reduction reaction of NB derivatives and the tandem Ugi reactions. The products of both reactions were prepared in good to high yields (80–94 %). The outstanding advantages of the present catalyst include its green protocol, eco-friendly, inexpensive, rapid reaction, mild reaction conditions, and operational simplicity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112633"},"PeriodicalIF":4.3,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A DFT analysis of enhanced structural, mechanical, elastic tensor analysis, optical, electronic, thermoelectric and magnetic characteristics of X2ScHgCl6 (X=Cs, Rb)

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112637

Nasarullah , Mubashar Nazar , Syed Muhammad Kazim Abbas Naqvi , Gamil A.A.M. Al-Hazmi , Yazen M. Alawaideh

{"title":"A DFT analysis of enhanced structural, mechanical, elastic tensor analysis, optical, electronic, thermoelectric and magnetic characteristics of X2ScHgCl6 (X=Cs, Rb)","authors":"Nasarullah , Mubashar Nazar , Syed Muhammad Kazim Abbas Naqvi , Gamil A.A.M. Al-Hazmi , Yazen M. Alawaideh","doi":"10.1016/j.jpcs.2025.112637","DOIUrl":"10.1016/j.jpcs.2025.112637","url":null,"abstract":"<div><div>This study employs first-principles calculations to investigate the physical properties of X2ScHgCl6 (X = Cs or Rb). The mBJ functional is used to ensure accurate and comprehensive analysis on these physical features. The results show that X2ScHgCl6 show significant thermodynamic and structural stability. The mechanical properties confirm that both HDPs are mechanically stable, as verified by the Born stability criteria. The positive values of Cauchy pressure (Cp) calculated as 4.09 GPa for Cs2ScHgCl6 and 7.09 GPa for Rb2ScHgCl6, further indicate the presence of ionic bonding in these materials. To explore their electronic behavior, the band gaps (Eg) and dispersion of electronic states are analysed. Rb2ScHgCl6 displays a direct Eg of 2.23 eV in spin-up and 3.57 eV in spin-down states, while Cs2ScHgCl6 shows direct Eg of 2.25 eV in spin-down and 3.21 eV in spin-up states, confirming their semiconducting nature. The maximum optical conductivity for Rb2ScHgCl6 is calculated to be 5165 1/Ωcm at 12.83 eV, while for Cs2ScHgCl6, it is 4595 1/Ωcm at 13.20 eV. The imaginary dielectric ε2(ω) reveals absorption peaks, reaching a maximum value of at 5.52 eV and for Rb2ScHgCl6 and at 5.42 eV for Cs2ScHgCl6. The optical conduction shows peaks extending beyond the UV range, indicating that these substances are interesting options for solar energy uses. The high ZT values of 0.91 and 0.90 at 50K for Rb2ScHgCl6 and Cs2ScHgCl6, respectively, indicate their potential suitability for low-temperature thermoelectric (TE) applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112637"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of dual absorbers with novel MXene doped perovskite for Extraordinary performance of perovskite solar cells

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112643

Sagar Bhattarai , K. Deepthi Jayan , Prakash Kanjariya , Pawan Sharma , Ramneet Kaur , Jaya Madan , Mohd Zahid Ansari , Saikh Mohammad Wabaidur , Rahul Pandey

{"title":"Investigation of dual absorbers with novel MXene doped perovskite for Extraordinary performance of perovskite solar cells","authors":"Sagar Bhattarai , K. Deepthi Jayan , Prakash Kanjariya , Pawan Sharma , Ramneet Kaur , Jaya Madan , Mohd Zahid Ansari , Saikh Mohammad Wabaidur , Rahul Pandey","doi":"10.1016/j.jpcs.2025.112643","DOIUrl":"10.1016/j.jpcs.2025.112643","url":null,"abstract":"<div><div>This study focuses on the numerical modeling of methylammonium lead halide (MAPbl3-XClX) based perovskite solar cells (PSCs) under optimal conditions. The selection of two perovskite materials, MAPbl3-XClX and MAPbI3+Ti3C2, as the light absorber is advantageous due to their ability to achieve a broader absorption spectrum, with both materials having a bandgap in the range of 1.55 eV–1.6 eV, which is comparable to that of methylammonium lead iodide (MAPbI3). While these materials still contain lead and thus share the same toxicity concerns, the introduction of MXenes like Ti3C2 enhances stability, improves charge transport, and increases overall efficiency, making them more viable for long-term applications. To further enhance device efficiency, selecting stable and high-performing carrier transport materials (CTMs) is a key strategy. Among the proposed options, the combination of Spiro-OMeTAD and ZnO as CTMs, along with an optimized thickness of the MAPbl3-XClX and MAPbI3+Ti3C2 layers, resulted in a higher power conversion efficiency (PCE) of 27.12 % under AM1.5 photo illumination. Moreover, minimizing defects in PSC devices is crucial for further optimization and future advancements.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112643"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of metalloid elements (Ge, As and In) on the electronic and optical properties of GaN semiconductor: A first-principles investigation

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112636

Tianrun Zheng

{"title":"Influence of metalloid elements (Ge, As and In) on the electronic and optical properties of GaN semiconductor: A first-principles investigation","authors":"Tianrun Zheng","doi":"10.1016/j.jpcs.2025.112636","DOIUrl":"10.1016/j.jpcs.2025.112636","url":null,"abstract":"<div><div>GaN is recognized as the fascinating third generation semiconductor material because of the wide band gap, good electronic mobility and high breakdown electric field. However, the improvement of electronic and optical properties is very significance so as to meet the demand of the future optoelectronic devices. To improve the electronic and optical properties of GaN semiconductor, the effect of metalloid elements on the structural stability, electronic and optical properties of the hexagonal GaN is studied by the first-principles calculations. Similar to the semiconductor feature of Ga, three doped metalloid elements: Ge, As and In are considered. The calculated result shows that three TM-doped GaN are thermodynamic stability. In particular, the Ge-doped GaN has excellent thermodynamic stability compared with the As-doped and In-doped GaN. Importantly, it is found that the Ge-doping GaN shows metallic behavior. Furthermore, the calculated band gap of the As-doped and In-doped GaN is smaller than that of the band gap of GaN. Naturally, these doped metalloid elements are beneficial to the electronic mobility and electronic transport capacity for GaN semiconductor. In addition, the In-doping induces the first peak to red shift from the ultraviolet region to the visible light. Therefore, I believe that these metalloid elements can improve the electronic and optical properties of GaN semiconductor.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112636"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the structural,electronic, elastic and thermodynamic properties of TM5Sn2Si (TM=Nb, Cr, W, Mo, Ti, Re) based on first-principles calculations

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112639

Na Zhu , Xudong Zhang , Feng Wang , Yongxin Guo

{"title":"Exploring the structural,electronic, elastic and thermodynamic properties of TM5Sn2Si (TM=Nb, Cr, W, Mo, Ti, Re) based on first-principles calculations","authors":"Na Zhu , Xudong Zhang , Feng Wang , Yongxin Guo","doi":"10.1016/j.jpcs.2025.112639","DOIUrl":"10.1016/j.jpcs.2025.112639","url":null,"abstract":"<div><div>The study investigates some physical properties of TM5Sn2Si (TM = Nb, Cr, W, Mo, Ti, Re), including formation enthalpy and thermodynamic stability, elastic constants and elastic modulus, Poisson's ratio and hardness, band structure, electronic density of state and the difference density of electron, Debye temperature and the minimum thermal conductivity employing first-principles calculations. All TM5Sn2Sis phases have thermodynamic stability and metal behavior. Additionally, All TM5Sn2Sis phases are elastic anisotropic, and W5Sn2Si, Mo5Sn2Si, Re5Sn2Si are ductile materials, Nb5Sn2Si and Ti5Sn2Si are brittleness. Cr5Sn2Si embody ductile material. All TM5Sn2Sis phases own the higher Young's modulus and each material has anisotropy of Young's modulus. Besides, all TM5Sn2Sis phases carry the higher Debye temperature and higher the minimum conduction, they are potentially materials for thermal barrier coatings. Moreover, the thermal conductivity of these compounds is anisotropic.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112639"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Copper doping tunes d-band center to enhance hydrogen evolution in global minimum Fe clusters on FeN4‒graphene

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112640

Jiu-Ning Wang , Qasim Qasim , Wei Xu , Wang-Lai Cen

{"title":"Copper doping tunes d-band center to enhance hydrogen evolution in global minimum Fe clusters on FeN4‒graphene","authors":"Jiu-Ning Wang , Qasim Qasim , Wei Xu , Wang-Lai Cen","doi":"10.1016/j.jpcs.2025.112640","DOIUrl":"10.1016/j.jpcs.2025.112640","url":null,"abstract":"<div><div>The creation of efficient and economical electrocatalysts for hydrogen evolution reaction (HER) is crucial for positioning hydrogen as a clean and sustainable energy carrier. Iron (Fe) is a viable candidate, due to its prevalence and affordability. We examine the effects of size and copper (Cu) doping on Fe clusters supported by FeN4‒graphene substrate (Fen‒FeNC, n = 1–6) for the hydrogen evolution process utilizing density functional theory (DFT) simulations. The stable configurations of the Fen‒FeNC are determined using a global optimization technique. The results indicate that Fe clusters have positive stability owing to the robust electronic interactions with the substrate, with Fe4–FeNC identified as the most stable configuration. Nevertheless, pure Fe clusters fail to attain ideal hydrogen adsorption free energy for the HER, thereby constraining their catalytic activity. To resolve this, Cu atoms are incorporated into the Fe4 clusters, yielding the Fe3Cu1–FeNC, Fe2Cu2–FeNC, and Fe1Cu3–FeNC models. The introduction of Cu efficiently adjusts the hydrogen adsorption strength by altering the d-band center, enabling Fe2Cu2–FeNC to attain an optimal distribution of active sites with adsorption free energies |△G∗H| < 0.1 eV. This study emphasizes the structural and electrical determinants affecting the hydrogen evolution reaction activity of iron clusters on FeN4‒graphene. This highlights the capability of Cu alloying to improve catalytic performance via electronic modulation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112640"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0