Surfaces and Interfaces最新文献

{"title":"Co/Er2O3/C ternary nanocomposites derived from cobalt/erbium Prussian blue analogs for efficient microwave absorption","authors":"Jiawei Zhu ,&nbsp;Peng Liao ,&nbsp;Suqiong Xu ,&nbsp;Wei Ling ,&nbsp;Xianke Zhang ,&nbsp;Jujun Yuan ,&nbsp;Chuicai Rong ,&nbsp;Xiaoqing Liu ,&nbsp;Zuzhou Xiong","doi":"10.1016/j.surfin.2024.105389","DOIUrl":"10.1016/j.surfin.2024.105389","url":null,"abstract":"<div><div>This study presents the synthesis of Er[Co(CN)₆], a Prussian blue analog (ErCo-PBA) with varied morphology, fabricated by modulating the solvent ratio between C₂H₆O and H₂O. This approach leverages the solubility characteristics of K₃[Co(CN)₆] and the consequential influence of C₂H₆O on the crystal growth. When the solvent ratios are 1:8, 8:1, and 1:1, the resulting ErCo-PBA precursors nanorods, irregular particles, and spindle-shaped particles, respectively. After annealing, these precursors in an Ar environment allowed the Co/Er₂O₃/C derivatives to retain the morphology of the precursor well. Electromagnetic parameters testing revealed that Co/Er₂O₃/C-1 exhibits superior electromagnetic wave-absorbing (EMWA) performance among the synthesized derivatives with an effective absorption bandwidth of 5.1 GHz at 1.85 mm and a minimum reflection loss of −56.7 dB at 2.9 mm. The incorporation of Er₂O₃ is an effective method for adjusting and optimizing the electromagnetic parameters of materials, thereby enhancing the EMWA performance of Co/Er₂O₃/C composite. This study highlights the potential of rare-earth oxide/Co/C composites, synthesized through direct annealing rare-earth metal–organic frameworks, as an absorber and are promising candidate to achieve high-efficiency electromagnetic wave absorption.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105389"},"PeriodicalIF":5.7,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660715","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multifunctional laser-ablated lubricant-infused slippery film with self-sensing and anti-icing/deicing properties","authors":"Chao Yang ,&nbsp;Haoxi Su ,&nbsp;Haozhong Ji ,&nbsp;Zhengpan Qi ,&nbsp;Yao Wang ,&nbsp;E Cheng ,&nbsp;Libin Zhao ,&nbsp;Ning Hu","doi":"10.1016/j.surfin.2024.105387","DOIUrl":"10.1016/j.surfin.2024.105387","url":null,"abstract":"<div><div>In this paper, we have developed a multifunctional laser-ablated lubricant-infused slippery film (MLLSF) by combining laser-induced graphene and lubricant-infused processes. Due to its lubricant-infused slippery surface characteristics, the MLLSF can decrease the ice adhesion strength to 7 kPa and prolong the ice time to 5 min at -20 °C. At the same time, benefitting from the outstanding photothermal effect of the laser-induced graphene conductive network, the surface temperature can rapidly rise from -20 °C to 45.6 °C in 60 s under 808-NIL illumination, thereby effectively melting the ice. More importantly, owing to the temperature sensing ability of the LIG conductive network, the prepared MLLSF can monitor the whole process of droplet icing and deicing process in real time. Therefore, this MLLSF with self-sensing, anti-icing and deicing properties has important practical values in monitoring and removing ice.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105387"},"PeriodicalIF":5.7,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrasonic synthesis of MOF-based hybrid composite for electrochemical detection of furazolidone antibiotic in food and biological samples","authors":"Pandiaraja Varatharajan ,&nbsp;Umamaheswari Rajaji ,&nbsp;S. Kutii Rani ,&nbsp;Nagamalai Vasimalai ,&nbsp;Mani Govindasamy","doi":"10.1016/j.surfin.2024.105384","DOIUrl":"10.1016/j.surfin.2024.105384","url":null,"abstract":"<div><div>This study reveals the development of a new combination of Bi-MOF/ functionalized carbon nanofiber (f-CNF) composite modified electrode for the electrochemical sensing of Furazolidone (FUZ) antibiotics. FUZ is used to prevent bacterial infections in animals, and an overdose of FUZ leads to several health issues. Bi-MOF/f-CNF provide excellent surface area, high conductivity, and electrocatalytic activity for the effective detection of FUZ. Various characterization techniques were used to analyze the structural, morphological and compositional properties of Bi-MOF/f-CNF. The fabricated composite coated onto glassy carbon electrode (GCE) and rotating disk glassy carbon electrode (RDGCE) to study its electrocatalytic behavior using different voltammetry techniques. Cyclic Voltammetry (CV) and Electrochemical Impedance Spectroscopy (EIS) analysis of the electrode material confirmed its high electroactive surface area, low charge transfer resistance, and excellent charge transfer ability. The electrochemical quantification of FUZ was performed using differential pulse voltammetry (DPV) and amperometric (i-t) techniques. The linear range, limit of detection (LOD) and sensitivity are 0.199 to 238 μM, 20.8 nM and 43.99 μA μM⁻¹ cm⁻², respectively, as determined by the DPV technique. Additionally, the LOD, linear range and sensitivity were obtained as 3.64 nM, 0.002 to 700 μM and 0.827 μA μM⁻¹ cm⁻², respectively using i-t quantification technique. The invented electrode material exhibits better stability in the presence of other interference molecules and it shows good repeatability and reproducibility for the detection of FUZ. Due to the excellent analytical properties, the Bi-MOF/f-CNF modified electrode could be the potential contender for the electrochemical detection of FUZ in the real samples.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105384"},"PeriodicalIF":5.7,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142586467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Strain induced nitrobenzene sensing performance of MoSi2N4 monolayer: Investigation from density functional theory","authors":"A T Sathya ,&nbsp;Manikandan Kandasamy ,&nbsp;Shreya G sarkar ,&nbsp;Brahmananda Chakraborty","doi":"10.1016/j.surfin.2024.105386","DOIUrl":"10.1016/j.surfin.2024.105386","url":null,"abstract":"<div><div>The observing of environmental contaminant of Nitrobenzene (NB), from effluent discharges is a critical component of the surveillance to be conducted by public authorities and private sectors. By the way, the present work examines the NB adsorption behaviour of recently synthesized two-dimensional (2D) material MoSi₂N₄ through density functional theory (DFT). We observed that when increasing the percentage of strain (2, 4, 6 and 10 %) the adsorption energy also increasing reasonably compared to the unstrained case. The bandgap reduction was observed when gas molecule interacts with the strained MoSi₂N₄ and also the Bader charge calculation claims that the quantity of charge transferred between orbitals of N 2<em>p</em> of MoSi₂N₄ and the O 2<em>p</em> of NB. 4 % strain shows reasonable binding energy of 1.0201 eV with recovery time of 3.15 min. Moreover, there is strong bonding between N of MoSi₂N₄ and O of NB as evidenced from wavefunction analysis. 10 % strained system is stable at 600 K, which is examined through ab initio molecular dynamics study. The present theoretical investigation validates the 4 % strained MoSi₂N₄ can be fabricated as a sensor to detect the NB gas molecule.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105386"},"PeriodicalIF":5.7,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660718","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biofabrication, characterization and unveiling the biological potential of zinc oxide nanoparticles from bacterium Bacillus pacificus KR A1","authors":"Durairaj Karthick Rajan ,&nbsp;Jinzheng Wu ,&nbsp;Hao Li ,&nbsp;Kaitian Zhang ,&nbsp;Shubing Zhang","doi":"10.1016/j.surfin.2024.105382","DOIUrl":"10.1016/j.surfin.2024.105382","url":null,"abstract":"<div><div>The utilization of cell free supernatant for synthesizing nanomaterials has been considered as an innovative approach. This investigation aims to fabricate a ZnO NPs using the cell free supernatant of <em>Bacillus pacificus</em> KR A1. The prepared nanomaterials were systematically characterized by UV-DRS, FT-IR, XRD, HR-TEM, XPS and elemental mapping (EDX) techniques. The optical band gap energy of <em>Bacillus pacificus</em> ZnO NPs (Bp-ZnO NPs) was observed as 3.25 eV. The XRD analysis revealed that Bp-ZnO NPs were hexagonal wurtzite structures with 50 nm crystallite size. Furthermore, XPS data revealed the elements present in Bp-ZnO NPs. The HR-TEM analysis revealed that most of the particles were spherical in shape with an average calculated particle size of 20 nm with a lattice fringe range of 0.246 nm. In addition, Bp-ZnO NPs showed promising antibiofilm properties against <em>Bacillus cereus</em> and <em>Vibrio alginolyticus</em> at 100 μg/mL concentration. Furthermore, MDA-MB-231 cells treated with an IC₅₀ concentration showed changes in cell morphology including apoptosis, cell shrinkage and nuclear fragmentation. However, HUVEC cells treated with higher concentration (40 µg/mL) of Bp-ZnO NPs displayed less toxicity and 86.3 % of cells are viable. In summary, Bp-ZnO NPs could serve as a promising material for biomedical claims.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105382"},"PeriodicalIF":5.7,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Physicochemical, optical and magnetic properties of ZrO2/Fe2O3 nanocomposite and its application in photocatalysis and antibacterial treatment","authors":"Surya Prabha A ,&nbsp;Matharasi A ,&nbsp;Vinisha V ,&nbsp;Hannah Priya G ,&nbsp;Alinda Shaly A ,&nbsp;Arul Martin Mani J ,&nbsp;Mary Linet J","doi":"10.1016/j.surfin.2024.105278","DOIUrl":"10.1016/j.surfin.2024.105278","url":null,"abstract":"<div><div>In this work ZrO₂/Fe₂O₃ nanocomposite was synthesised through hydrothermal method using an innovative approach. X-ray diffraction (XRD) analysis revealed the formation of tetragonal ZrO₂ and α-Fe₂O₃ in the nanocomposite. The FTIR spectra of the prepared samples exhibited characteristic peaks corresponding to ZrO₂ and Fe₂O₃ and UV–Visible spectroscopy reveals that the nanocomposite exhibits a significantly lesser bandgap than the pure nanoparticles as determined by the Kubelka Munk function used for bandgap computation. Photoluminescence analysis substantiates the reduction in the recombination rate in the ZrO₂/Fe₂O₃ nanocomposite as compared to the pure ZrO₂ nanoparticles. Reduction in the bandgap as well as the recombination rate makes the nanocomposite favourable in the photocatalytic treatment of organic pollutants. Raman analysis was carried out to study the vibrational characteristics of the samples. Further, the prepared nanocomposite was examined for its applicability in photocatalysis, by analysing its degradation ability on Eosin yellow and Eosin Blue dyes under white light LED irradiation. The composite exhibited significant degradation ability than the pure nanoparticles, which makes it an ideal candidate for the treatment of organic pollutants. The nanocomposite exhibited ferromagnetic behaviour as confirmed through Vibrating sample Magnetometry, so it can be easily retrieved after the treatment. The prepared ZrO₂/Fe₂O₃ nanocomposite was tested for its antibacterial efficacy against two Gram positive bacteria (<em>Enterococcus faecalis, Staphylococcus aureus</em>) and two Gram negative bacteria (<em>Escherichia coli, Pseudomonas aeruginosa</em>). From the antibacterial studies it was validated that the nanocomposite exhibited significant antibacterial efficiencies against the bacteria. Hence the prepared nanocomposite has been proved to be a potential candidate for the treatment of organic pollutants as well as for antibacterial treatment.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105278"},"PeriodicalIF":5.7,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142660619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced spintronic and electronic properties in MTe2-GdCl2 (M=Mo, W) heterojunctions","authors":"Anwar Ali ,&nbsp;Bin Lu ,&nbsp;Iltaf Muhammad ,&nbsp;Ismail Shahid ,&nbsp;Iqtidar Ahmad ,&nbsp;Nayab Arif ,&nbsp;Wei Tang ,&nbsp;Fuming Xu ,&nbsp;Yu-Jia Zeng","doi":"10.1016/j.surfin.2024.105364","DOIUrl":"10.1016/j.surfin.2024.105364","url":null,"abstract":"<div><div>Two-dimensional ferromagnetic heterojunctions with direct bandgaps and high Curie temperatures (<em>T</em>_C) are promising candidates for applications in nanoelectronics and spintronics. Here, we design a Mo(W)Te₂-GdCl₂ heterojunction by integrating experimentally synthesized monolayer Mo(W)Te₂ with recently predicted ferromagnetic monolayer GdCl₂. Our first-principles calculations reveal that these heterojunctions display a type-II (staggered) band alignment with a narrow direct bandgap ranging from 1.10 to 1.23 eV, using the HSE06 method. We have incorporated spin-orbit coupling and conducted Monte Carlo simulations to precisely estimate the magnetic ground states of these systems. We find that spin-orbit coupling plays a crucial role in the valence band splitting at the K-point in both heterojunctions. The magnetic anisotropy, <em>T</em>_C, and optical performance of individual monolayers are enhanced within these heterojunctions. Under compressive strain, the <em>T</em>_C of the heterojunctions increases significantly, reaching about 278 K at -7 % strain, due to strengthened super-exchange interactions between Gd-<em>d</em> and Cl-<em>p</em> orbitals and enhanced interlayer charge transfer. In addition, the band alignment shifts from type-II to type-I under -3 % compressive strain, while tensile strain maintains the type-II band alignment. Our findings offer a viable pathway for developing ferromagnetic semiconducting heterojunctions suitable for nanoelectronic and spintronic applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105364"},"PeriodicalIF":5.7,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142586465","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study of WS2 monolayer decorated with noble metals (Pt, Rh, Ir) as the promising candidates to detect nitrogenous poisonous gases","authors":"Huihui Xiong ,&nbsp;Shulin Zhang ,&nbsp;Yingying Ma ,&nbsp;Yifu Zhang ,&nbsp;Haojie Huang ,&nbsp;Junhui Li ,&nbsp;Chengcheng Sun ,&nbsp;Xiaocong Zhong","doi":"10.1016/j.surfin.2024.105363","DOIUrl":"10.1016/j.surfin.2024.105363","url":null,"abstract":"<div><div>Rapid identification of nitrogenous toxic gases (NPGs, including NO, NO₂, NH₃, and HCN) emitted from industrial processes is essential for environmental preservation. In this research, the first-principles calculations have been employed to systematically investigate the adsorption behavior and sensing characteristics of Pt, Rh, Ir-modified WS₂ monolayers (Pt-WS₂, Rh-WS₂, and Ir-WS₂) towards these NPGs, with the aim of assessing the potential of WS₂-based gas sensors for NPG detection. The results show that Pt, Rh, and Ir atoms can be stably anchored on the WS₂ surface, enhancing its chemical stability and the quantity of active sites. Additionally, the strong orbital hybridization between these noble metal atoms and gas molecules enhances the adsorption capacity of WS₂, markedly boosting the adsorption potency of these modified substances towards NPGs (E_ads≥−0.69 eV) while maintaining high selectivity toward NPGs in the presence of interfering gases (H₂O, N₂, CO₂). Analysis of the density of states, charge density distribution, and electron localization function indicates weak chemical adsorption of HCN on Pt-WS₂, Rh-WS₂, and Ir-WS₂, while strong chemical adsorption is observed for NO, NO₂, and NH₃. Furthermore, the adsorption of NO and NO₂ leads to significant band gap changes (∆E_g &gt; 30 %) of Pt-WS₂, Rh-WS₂, and Ir-WS₂, and the response of work function to NH₃ and HCN adsorption is similarly pronounced (∆Φ &gt; 15 %). Finally, analysis of recovery time indicates that Pt-WS₂ and Rh-WS₂ can serve as work function gas sensors for HCN and as adsorbents for NO, NO₂, and NH₃ at room temperature, whereas Ir-WS₂ can function as a reusable gas sensor for the effective detection of HCN at high temperature. This investigation establishes a robust theoretical framework for the development and manufacture of high-performance WS₂-based gas sensors.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105363"},"PeriodicalIF":5.7,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Eco-friendly synthesis of Nd³⁺-doped Eu₂O₃ nanoparticles for enhanced dye-sensitized solar cells utilizing oxalis Corniculata leaf extract","authors":"Shelan M. Mustafa","doi":"10.1016/j.surfin.2024.105361","DOIUrl":"10.1016/j.surfin.2024.105361","url":null,"abstract":"<div><div>An environmentally friendly synthesis of Nd³⁺-doped Eu₂O₃ nanoparticles (NPs) was developed using <em>Oxalis Corniculata</em> leaf (OCL) extract to enhance the performance of dye-sensitized solar cells (DSSCs). The as-synthesized NPs were annealed at 600 °C to improve their crystallinity. X-ray diffraction and field-emission scanning electron microscopy revealed high crystallinity and a sub-100 nm spherical morphology. Annealing reduced the NP size from ∼85 nm to ∼45 nm and decreased the bandgap from 4.97 eV to 4.62 eV, enhancing low-energy photon absorption. Fourier-transform infrared spectroscopy showed changes in the chemical bonding environment, with a higher presence of dangling bonds in the as-prepared NPs compared to the 600 °C-annealed NPs, likely due to the OCL extract. Photoluminescence spectra confirmed strong red emission peaks at 580 nm and 612 nm, with a slight reduction in the full width at half maximum of the electric dipole transition after annealing. Integrating these NPs into TiO₂ matrices in DSSCs improved power conversion efficiency to 8.58%, outperforming both as-prepared NPs (6.88%) and bare TiO₂ cells (5.05%). This green synthesis approach offers a sustainable pathway for slightly enhancing performance of photovoltaic devices, with additional potential for UV-shielding applications when incorporated into PVA films.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105361"},"PeriodicalIF":5.7,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study of selective CO2 activation to methanol on PdZn/TiO2: Unveiling Zn/Pd ratio on catalysis performance","authors":"Jie Yu ,&nbsp;Xiuqin Zhang ,&nbsp;Zhe Zheng ,&nbsp;Junyao Chen ,&nbsp;Kai Tan ,&nbsp;Xin Lu","doi":"10.1016/j.surfin.2024.105374","DOIUrl":"10.1016/j.surfin.2024.105374","url":null,"abstract":"<div><div>In this study, a series of Pd_(8-n)Zn_n/TiO₂(n=0–8) were investigated via density functional theory (DFT) to understand the influence of Zn/Pd ratio on their catalysis performance of conversion CO₂ to methanol. It is revealed that Zn prefers to replace the bottom-layered Pd when its molar concentration in composition increases. For all surface models, interface between cluster and support plays a key role in CO₂ stabilization and activation. Increasing Zn/Pd ratio could weaken the binding strength of CO₂ over catalyst, which further hinders the “RWGS” pathway while promotes the “Formate” pathway. Based on the calculation results, a Brønsted–Evans–Polanyi (BEP) relation between the activation barrier (<em>E</em>_a) of key elementary steps from both mechanisms and the binding strength of key intermediates has been established, from which the optimum Zn/Pd ratio leading to the best catalysis performance has been determined. Moreover, it is found that water inclusion in the system does not change the <em>E</em>_a of rate-determining step much even though it has a promotion effect on O<img>H formation steps. Overall, this work provides some meaningful insight into the influence of cluster composition on the catalysis performance of PdZn-based catalyst and provides valuable information about rational design of the supported bimetallic catalyst.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"55 ","pages":"Article 105374"},"PeriodicalIF":5.7,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}