Diamond and Related Materials最新文献_第4页

Ultrafast electron cooling in Ti3C2Tx MXene revealed by time-resolved photoemission spectroscopy 时间分辨光谱学研究Ti3C2Tx MXene的超快电子冷却

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-30 DOI: 10.1016/j.diamond.2026.113690

Jurij Urbančič , Fyodor Malchik , Kaiyrgali Zhumadil , Gian Marco Pierantozzi , Monika Schied , Sara Dottorini , Riccardo Cucini , Pietro Parisse , Giorgio Rossi , Rokaya Osama , Lakshmi Rajan , Egon Pavlica , Barbara Ressel

{"title":"Ultrafast electron cooling in Ti3C2Tx MXene revealed by time-resolved photoemission spectroscopy","authors":"Jurij Urbančič , Fyodor Malchik , Kaiyrgali Zhumadil , Gian Marco Pierantozzi , Monika Schied , Sara Dottorini , Riccardo Cucini , Pietro Parisse , Giorgio Rossi , Rokaya Osama , Lakshmi Rajan , Egon Pavlica , Barbara Ressel","doi":"10.1016/j.diamond.2026.113690","DOIUrl":"10.1016/j.diamond.2026.113690","url":null,"abstract":"<div><div>Ultrafast electron dynamics in a Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene thin film (where T<sub>x</sub> denotes surface terminations) were investigated using time-resolved photoemission spectroscopy with temporal resolution of 110 fs. Near-infrared optical excitation at 800 nm induces a transient redistribution of electronic states in the vicinity of the Fermi level, which is directly probed using extreme-ultraviolet (26.5 eV) pulses. The measured signal reveals a rapid modification of the electronic distribution immediately after excitation, followed by relaxation on sub-0.5 ps timescales, as quantified by the evolution of the electronic temperature. These results provide direct insight into hot-electron lifetimes and open the study of relaxation pathways in MXene thin films, establishing a framework for further understanding and optimizing their performance.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113690"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798089","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

Expansion of graphite via HClO4 intercalation: The negative size effect 石墨经HClO4插层膨胀：负尺寸效应

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-23 DOI: 10.1016/j.diamond.2026.113656

Li-bo Wang , Liangfeng Chen , Yupeng Lan , Haolong Zheng , Hang Wang , Shujing Yang , Peng He , Siwei Yang , Guqiao Ding

{"title":"Expansion of graphite via HClO4 intercalation: The negative size effect","authors":"Li-bo Wang , Liangfeng Chen , Yupeng Lan , Haolong Zheng , Hang Wang , Shujing Yang , Peng He , Siwei Yang , Guqiao Ding","doi":"10.1016/j.diamond.2026.113656","DOIUrl":"10.1016/j.diamond.2026.113656","url":null,"abstract":"<div><div>Insufficient understanding of intercalation and expansion mechanisms has hindered the development of graphite intercalation and exfoliation by using perchloric acid (HClO<sub>4</sub>). Here, we reported a distinct negative size effect during the HClO<sub>4</sub> intercalation of graphite, which differs from other common graphite intercalation systems (e.g., lithium-ion electrochemical intercalation and halogen intercalation). Influenced by this effect, larger graphite flakes exhibit superior performance compared to smaller ones, specifically regarding their intercalation stage and the quantity of intercalated species. We demonstrate that ClO<sub>2</sub> intermediates, generated during the process, are responsible for this negative size effect. This distinct intercalation behavior further determines the subsequent thermal expansion of the obtained graphite intercalation compounds. By elucidating these mechanisms, we can objectively evaluate the effectiveness of using HClO<sub>4</sub> as a standalone reagent and provide a rational framework for optimizing expanded graphite production as a precursor for subsequent graphene preparation.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113656"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798159","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

Penta-C52: A semimetallic carbon allotrope with a topological nodal loop Penta-C52：具有拓扑节点环的半金属碳同素异形体

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-23 DOI: 10.1016/j.diamond.2026.113673

Yanxing Song , Wei Zhang , Ying Wang , Wanzhao Cui

{"title":"Penta-C52: A semimetallic carbon allotrope with a topological nodal loop","authors":"Yanxing Song , Wei Zhang , Ying Wang , Wanzhao Cui","doi":"10.1016/j.diamond.2026.113673","DOIUrl":"10.1016/j.diamond.2026.113673","url":null,"abstract":"<div><div>Carbon allotropes with topological semimetallic properties, exemplified by graphene, have attracted widespread attention due to their remarkable physical and chemical properties. In this work, inspired by molecular precursor strategies for carbon allotrope synthesis, we propose a novel three-dimensional sp<sup>2</sup>–sp<sup>3</sup> hybrid carbon allotrope, denoted as Penta-C<sub>52</sub>, constructed from the [5.5.5.5]fenestratetraene precursor. First-principles calculations based on density functional theory (DFT) were carried out to explore the structural, electronic, and mechanical properties of Penta-C<sub>52</sub>. Our results reveal that Penta-C<sub>52</sub> is a topological semimetal, hosting nodal ring features at the Fermi level. Notably, its Fermi velocity reaches the order of 10<sup>5</sup> m/s, comparable to that of graphene. From a mechanical perspective, Penta-C<sub>52</sub> exhibits pronounced anisotropy. Its thermodynamic and dynamic stability is confirmed through cohesive energy analysis, full phonon spectrum calculations, and ab initio molecular dynamics simulations. Moreover, Penta-C<sub>52</sub> demonstrates a clear energetic advantage over most previously reported topological semimetallic carbon allotropes. This study provides new insights and design strategies for the development of topological semimetallic carbon-based materials.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113673"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798094","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

Self-assembled nanocellulose/N, S, P tri-doped graphene composite for both aqueous/flexible solid-state supercapacitors 自组装纳米纤维素/N， S， P三掺杂石墨烯复合材料用于水/柔性固态超级电容器

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-25 DOI: 10.1016/j.diamond.2026.113679

Yaqian Zeng , Jiajun Chen , Yong Zhang , Wenhui Ma , Shan Fan

{"title":"Self-assembled nanocellulose/N, S, P tri-doped graphene composite for both aqueous/flexible solid-state supercapacitors","authors":"Yaqian Zeng , Jiajun Chen , Yong Zhang , Wenhui Ma , Shan Fan","doi":"10.1016/j.diamond.2026.113679","DOIUrl":"10.1016/j.diamond.2026.113679","url":null,"abstract":"<div><div>Herein, nanocellulose/N, S, P tri-doped graphene composite (NC-NSPGHs) were constructed via a hydrothermal self-assembly technique. During the preparation process, high-concentration of graphene oxide (GO) solution was utilized as carbon source to effectively enhance the bulk density of the product. By introducing diammonium phosphate and ammonium sulfate as multifunctional precursors, the in-situ chemical reduction and multi-element doping process of NC-NSPGHs were synergistically realized. Nanocellulose (NC) can not only be used as porous structure regulator, but also as transmission medium to improve the electrolyte infiltration of the composite. The characterization results show that NC-NSPGHs have three-dimensional interconnected hierarchical pore structure, moderate specific surface area, and abundant heteroatom groups. At 0.3 A g<sup>−1</sup>, the aqueous symmetric supercapacitors (ASSCs) based on NC-NSPGH-15 delivers high gravimetric/volumetric specific capacitance (283.2 F g<sup>−1</sup>, 399.3 F cm<sup>−3</sup>) and remarkable rate capability. This study also innovatively designed a composite gel electrolyte (PNGK) based on polyvinyl alcohol (PVA), NC, GO, and KOH. The flexible solid-state supercapacitors (FSSCs) built on NC-NSPGH-15 and PNGK not only delivers high specific capacitance (185.0 F g<sup>−1</sup>), but also exhibits excellent bending resistance and cycle durability. In summary, this work provides an important theoretical basis and technical support for the development of graphene-based supercapacitors.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113679"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798157","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

Preparation and electrochemical investigation of two-component HoFeO3/g-C3N4 nanocomposites as potential electrode materials for supercapacitor applications 双组分HoFeO3/g-C3N4纳米复合材料的制备及电化学研究

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-09 DOI: 10.1016/j.diamond.2026.113616

Hanieh Ansarinejad , Masoud Salavati-Niasari , Elmuez A. Dawi , Aseel M. Aljeboree , Forat H. Alsultany , Mehdi Shabani-Nooshabadi

{"title":"Preparation and electrochemical investigation of two-component HoFeO3/g-C3N4 nanocomposites as potential electrode materials for supercapacitor applications","authors":"Hanieh Ansarinejad , Masoud Salavati-Niasari , Elmuez A. Dawi , Aseel M. Aljeboree , Forat H. Alsultany , Mehdi Shabani-Nooshabadi","doi":"10.1016/j.diamond.2026.113616","DOIUrl":"10.1016/j.diamond.2026.113616","url":null,"abstract":"<div><div>The present investigation employed a sonochemichal method to enhance the capacitive properties of nano-sized HoFeO<sub>3</sub> perovskites compound (HFO) by combining with different amounts of nanolayered g-C<sub>3</sub>N<sub>4</sub> (HoFeO<sub>3</sub>/g-C<sub>3</sub>N<sub>4</sub>-x% (x = 10, 25, 50). The various techniques were used to investigate the physiochemical features of the as-synthesized nanostructures. Also, pure HFO and HFO/CN-x% nanostructures were studied as an active material for supercapacitor application by several electrochemical technologies. HFO/CN-50% nanostructure as optimum sample delivered superior specific capacitance of 698.8 F g<sup>−1</sup> at a constant current density of 2 A g<sup>−1</sup>. The capacity of HFO/CN-50% nanostructure is found to be higher from the capacities of HFO (242.8 F g<sup>−1</sup>), HFO/CN-10% nanostructure (277.2 F g<sup>−1</sup>) and HFO/CN-25% nanostructure (472.8 F g<sup>−1</sup>).</div><div>Also, after 1100 charge-discharge cycles, HFO/CN-50% electrode was able to retain about 83.13% of its initial specific capacitance. Further, asymmetric supercapacitor device (ASC: NF/AC//HFO/CN-50%/NF) was designed by HFO/CN-50% as positive electrode and activated carbon (AC) as negative electrode, respectively. ASC device was exhibited specific capacitance of 264.77 F g<sup>−1</sup> at 2 A g<sup>−1</sup>. The NF/AC//HFO/CN-50%/NF delivers the high energy density of 62.15 W h Kg<sup>−1</sup> with the power density of 1300.06 W kg<sup>−1</sup>. These results highlight HFO/CN-50% nanocomposites as a highly efficient electrode material, demonstrating strong potential for next-generation hybrid supercapacitors.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113616"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798153","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

Amine-modified TiO₂–multiwalled carbon nanotube nanocomposite for simultaneous removal of efficient BOD and COD from cassava processing effluent 胺改性二氧化钛-多壁碳纳米管纳米复合材料同时高效去除木薯加工废水中的BOD和COD

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-26 DOI: 10.1016/j.diamond.2026.113674

Isaac Alhamdu Baba , Abdulrazak Jinadu Otaru

{"title":"Amine-modified TiO₂–multiwalled carbon nanotube nanocomposite for simultaneous removal of efficient BOD and COD from cassava processing effluent","authors":"Isaac Alhamdu Baba , Abdulrazak Jinadu Otaru","doi":"10.1016/j.diamond.2026.113674","DOIUrl":"10.1016/j.diamond.2026.113674","url":null,"abstract":"<div><div>The need for efficient and sustainable wastewater treatment processes has increased, and this necessitates the development of more efficient nanocomposite adsorbent materials. In this study, amine-functionalized TiO₂-MWCNT nanocomposites were synthesized and utilized for the removal of biochemical oxygen demand (BOD) and chemical oxygen demand (COD) from cassava processing wastewater. Nanocomposites were prepared by means of dispersion and heat treatment using different weight ratios of amine-modified TiO₂: MWCNT, namely, 1:1, 1:2, and 2:1, to achieve optimal adsorption capacity. Results revealed that UV/Vis spectroscopy measured the highest absorbance value of 352.57 nm, which verified TiO₂ formation, whereas SEM showed uniform dispersity of nanoparticles. Particle sizes of the synthesized material varied from 43.16 to 55.06 nm (DLS). XRD verified anatase TiO₂ with crystallite size values varying from 14.94 to 20.74 nm, while TGA showed thermal stability up to 450 °C. BET analysis identified the 1:2 ratio with the highest surface area (45.84 m<sup>2</sup>/g), while FTIR confirmed successful amine functionalization. Equilibrium adsorption was achieved in 80 to 90 min at 0.30 g optimum dosage under improved conditions at 65 °C. The removal percentage of BOD and COD was recorded at 95.86% and 91.86%, respectively. Adsorption followed the Langmuir isotherm, indicating monolayer formation, with maximum adsorption capacities of 163.53 mg/g (BOD) and 124.55 mg/g (COD), respectively. The kinetics followed a second-order reaction model, indicating chemisorption, whereas thermodynamic evaluation (ΔG < 0) suggested that the process was spontaneous. Therefore, the nanocomposite shows strong efficiency, stability, and scalability potential for wastewater treatment.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113674"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798160","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

Dual activation strategy based on self-activation pretreatment: Realizing high-capacity supercapacitors and zinc-ion hybrid capacitors 基于自活化预处理的双活化策略：实现大容量超级电容器和锌离子混合电容器

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-22 DOI: 10.1016/j.diamond.2026.113662

Junfeng Li, Mohan Yang, Shaotian Qi, Weining Li, Haibo Liu, Haiyan Zhang, Fei Bi, Dong Liu, Kun Chen

{"title":"Dual activation strategy based on self-activation pretreatment: Realizing high-capacity supercapacitors and zinc-ion hybrid capacitors","authors":"Junfeng Li, Mohan Yang, Shaotian Qi, Weining Li, Haibo Liu, Haiyan Zhang, Fei Bi, Dong Liu, Kun Chen","doi":"10.1016/j.diamond.2026.113662","DOIUrl":"10.1016/j.diamond.2026.113662","url":null,"abstract":"<div><div>Aiming at solving the problem of insufficient active sites and uneven pore distribution of porous carbon as an electrode material, this study innovatively developed a strategy for the preparation of nitrogen-doped porous carbon (N-SWS) based on biomass conversion. By coupling the self-activation pretreatment process with the synergistic activation technology of KOH and melamine, the N-SWS-1 material with ultra-high specific surface area of 1784 m<sup>2</sup> g<sup>−1</sup>, 3.81% nitrogen doping content and hierarchical pore structure was successfully constructed. In the three-electrode system, the material exhibits an excellent specific capacitance of 320.2 F g<sup>−1</sup> at 1 A g<sup>−1</sup>. The ZIHC device constructed based on this material achieves a high energy density of 91.98 Wh kg<sup>−1</sup> at 160 W kg<sup>−1</sup> and maintains 95.2% capacity retention after 10,000 cycles, which provides outstanding cycling stability. The assembled quasi-solid-state devices also exhibit excellent electrochemical performance and mechanical flexibility, verifying their potential for practical applications. This work not only provides new electrode materials for the development of energy storage devices, but also opens up an innovative path for the high-value utilization of biomass resources.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113662"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798086","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

NiCo₂O₄/NiCo-decorated flake-like hierarchical porous carbon from nitrile-benzoxazine for high-performance supercapacitors 硝基苯并恶嗪制备的NiCo₂O₄/NiCo修饰片状分层多孔碳用于高性能超级电容器

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-30 DOI: 10.1016/j.diamond.2026.113689

Worawut Naewrittikul , Chanittha Panyachotipun , Onnicha Rattanopas , Peerawith Pharanchai , Nopparat Sangtong , Sonti Khamsanga , Prasit Pattananuwat , Yodsakorn Sreechantra , Uthen Thubsuang , Thanyalak Chaisuwan

{"title":"NiCo₂O₄/NiCo-decorated flake-like hierarchical porous carbon from nitrile-benzoxazine for high-performance supercapacitors","authors":"Worawut Naewrittikul , Chanittha Panyachotipun , Onnicha Rattanopas , Peerawith Pharanchai , Nopparat Sangtong , Sonti Khamsanga , Prasit Pattananuwat , Yodsakorn Sreechantra , Uthen Thubsuang , Thanyalak Chaisuwan","doi":"10.1016/j.diamond.2026.113689","DOIUrl":"10.1016/j.diamond.2026.113689","url":null,"abstract":"<div><div>NiCo<sub>₂</sub>O<sub>₄</sub>/NiCo-anchored flake-like hierarchical porous carbon (FHPC) was synthesized using a nitrile-functionalized polybenzoxazine (NBZ) carbon precursor, NaCl as a salt template, and nickel and cobalt as metallic additives. The resulting FHPC has a thickness of 50–200 nm and exhibits micro- and mesoporous structures. NaCl as a salt template transformed the standard type II isotherm of NBZ carbon into a type IV isotherm. Additionally, the average pore diameter increased from 4.19 nm for NBZ carbon to 7.81 nm after annealing at 250 °C. The ordered structure of FHPC can be tuned by adjusting the nickel-to‑cobalt ratio. Higher nickel loading enhanced the ordered structure of the carbon, as confirmed by XRD, Raman, and TEM analysis. NiCo<sub>₂</sub>O<sub>₄</sub>/NiCo nanoparticles form during synthesis and annealing, promoting redox reactions and phase transformations from amorphous to graphitic phases. The annealing process increased the specific capacitance of the samples, with the FHPC-Ni<sub>0.66</sub>Co<sub>0.33</sub>–300 sample reaching 232 F g<sup>−1</sup> at a current density of 2 A g<sup>−1</sup> and retaining 90.7% of its capacity after 10,000 cycles in a two-electrode system. Therefore, FHPC with NiCo<sub>₂</sub>O<sub>₄</sub>/NiCo nanoparticles is an efficient, cost-effective material for high-performance supercapacitors.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113689"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798092","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

Quantum chemical insights into adsorption potential of pristine and M-encapsulated (M = Li, Na, and K) B12N12 towards epinephrine neurotransmitter 原始和M包封（M = Li， Na和K） B12N12对肾上腺素神经递质吸附电位的量子化学见解

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-26 DOI: 10.1016/j.diamond.2026.113678

T. Yadav , E. Shakerzadeh , P. Yadav , R.K. Pandey , V. Vetrivelan , N. Kumar

{"title":"Quantum chemical insights into adsorption potential of pristine and M-encapsulated (M = Li, Na, and K) B12N12 towards epinephrine neurotransmitter","authors":"T. Yadav , E. Shakerzadeh , P. Yadav , R.K. Pandey , V. Vetrivelan , N. Kumar","doi":"10.1016/j.diamond.2026.113678","DOIUrl":"10.1016/j.diamond.2026.113678","url":null,"abstract":"<div><div>This investigation reports adsorption of epinephrine onto surfaces of pristine and alkali metals (Li, Na, and K) encapsulated boron nitride (B<sub>12</sub>N<sub>12</sub>) nanoclusters to explore the surface properties and potential of these nanoclusters towards epinephrine detection. The DFT/B3LYP level of theory along with 6-311G(d, p) basis set was employed to deduce the adsorption strengths and other important electronic properties of epinephrine, nanoclusters and their resultant nanohybrids. The adsorption of epinephrine to pristine B<sub>12</sub>N<sub>12</sub> nanocluster provided −38.43 kcal/mol of adsorption strength whereas adsorption strength was found to be in range of −41.92 to −46.39 kcal/mol upon encapsulation of alkali metals. The highest charge density transfer <em>i.e.</em> 0.352 <span><math><mfenced><mi>e</mi></mfenced><mspace></mspace></math></span> was computed when epinephrine adsorbs onto surface of Li atom encapsulated B<sub>12</sub>N<sub>12</sub> nanocluster. The encapsulation of Li, Na, and K into B<sub>12</sub>N<sub>12</sub> nanocluster also modulated the energy gap of resultant nanoclusters. Also, the adsorption of epinephrine onto these nanoclusters revealed significant variations in energy gaps for nanohybrids. However, it was almost unchanged upon adsorption of epinephrine with Na atom encapsulated nanocluster. We have also investigated variations of adsorption strengths and other electronic parameters in aqueous environment of the considered molecular systems. Moreover, the quantum theory of atoms (QTAIM) and non-covalent interaction (NCI) were used to calculate the appropriate intermolecular interactions between the B<sub>12</sub>N<sub>12</sub> nanohybrid and alkali metal (Li, Na and K) encapsulated B<sub>12</sub>N<sub>12</sub> nanohybrids with epinephrine in order to evaluate the different binding mechanisms and potential interactions.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113678"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798084","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

Green one-pot synthesis of rGO/AgNPs–β-cyclodextrin nanocomposites using Miconia crenata leaf extract: Insights into structural, interfacial, optical, and textural evolution 绿色一锅合成rGO/AgNPs - β-环糊精纳米复合材料：结构，界面，光学和结构演变的见解

IF 5.1 3区材料科学

Diamond and Related Materials Pub Date : 2026-05-01 Epub Date: 2026-04-28 DOI: 10.1016/j.diamond.2026.113683

A. Muhammad Afdhal Saputra , Marpongahtun , Yeni Wahyuni Hartati , Stergios Goutianos , Ni Luh Wulan Septiani , Saharman Gea

{"title":"Green one-pot synthesis of rGO/AgNPs–β-cyclodextrin nanocomposites using Miconia crenata leaf extract: Insights into structural, interfacial, optical, and textural evolution","authors":"A. Muhammad Afdhal Saputra , Marpongahtun , Yeni Wahyuni Hartati , Stergios Goutianos , Ni Luh Wulan Septiani , Saharman Gea","doi":"10.1016/j.diamond.2026.113683","DOIUrl":"10.1016/j.diamond.2026.113683","url":null,"abstract":"<div><div>A ternary reduced graphene oxide/silver nanoparticle–β-cyclodextrin (rGO/AgNPs–β-CD) nanocomposite was synthesized via a one-pot green route using <em>Miconia crenata</em> leaf extract as a natural reducing and stabilizing agent. The phytochemical constituents simultaneously reduced graphene oxide and silver ions under mild conditions, enabling the formation of a compact hybrid structure without the use of hazardous chemicals. Structural analyses confirmed the successful transformation of GO to rGO and the incorporation of crystalline face-centered cubic AgNPs uniformly distributed on the graphene sheets. Raman and FTIR results indicated partial restoration of the sp<sup>2</sup> carbon network and effective β-CD integration through hydrogen bonding and interfacial interactions. Compared with GO (4.09 eV) and rGO/β-CD (3.97 eV), the composite exhibited a reduced optical band gap (3.57 eV), reflecting enhanced electronic coupling. Nitrogen adsorption–desorption analysis revealed a dense mesoporous architecture. These findings demonstrate the effectiveness of <em>Miconia crenata</em> extract in one-pot nanocomposite synthesis and establish a physicochemical foundation for future studies on host–guest-based electrochemical sensing platforms and related functional nanohybrid systems.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"165 ","pages":"Article 113683"},"PeriodicalIF":5.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147798090","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}

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