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Reaction mechanisms of pristine and Cu-doped ZnO clusters with ethanol using Evans–Polanyi principle 利用Evans–Polanyi原理研究原始和Cu掺杂ZnO团簇与乙醇的反应机理
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.22.00149
M. A. Abdulsattar, H. Abduljalil, H. Abed
The interaction and adsorption of pristine and Cu-doped ZnO nanoparticles of ethanol (C2H6O) and several other gases are calculated. These gases include carbon dioxide (CO2), carbon monoxide (CO), ammonia (NH3), ozone (O3), nitrogen dioxide (NO2), and sulfur dioxide (SO2). Most of these gases are air pollutants. ZnO wurtzoid clusters are used to represent ZnO nanoparticles. Gibbs free energy and enthalpy of reactions are evaluated. Evans–Polanyi principle is used to evaluate the activation energy that gives the best fit to the Arrhenius equation of the reaction. The results of solving the reaction rate equations are used to compare with experimental findings. The reaction of gases with the air before reaching the sensor surface is included. A comparison of calculated response time (10.5 s), recovery time (470 s), and reaction rate with available experimental results is performed (9 and 420 s respectively) for 50 ppm of ethanol at room temperature. From results above, Evans–Polanyi principle combined with Arrhenius equation can give acceptable results. The response time is inversely proportional to gas concentration, while recovery time is linearly proportional to the gas concentration. A correlation factor can relate reaction rate with the response.
计算了乙醇(C2H6O)和其他几种气体的原始和Cu掺杂的ZnO纳米颗粒的相互作用和吸附。这些气体包括二氧化碳(CO2)、一氧化碳(CO)、氨(NH3)、臭氧(O3)、二氧化氮(NO2)和二氧化硫(SO2)。这些气体大多是空气污染物。ZnO纤锌团簇用于表示ZnO纳米颗粒。评价了反应的吉布斯自由能和焓。Evans–Polanyi原理用于评估活化能,该活化能最适合反应的Arrhenius方程。将反应速率方程的求解结果与实验结果进行了比较。包括气体在到达传感器表面之前与空气的反应。计算响应时间的比较(10.5 s) ,恢复时间(470 s) ,并进行具有可用实验结果的反应速率(9和420 分别为s) ppm的乙醇。从以上结果来看,Evans–Polanyi原理与Arrhenius方程相结合可以给出可接受的结果。响应时间与气体浓度成反比,而恢复时间与气体密度成线性比例。相关因子可以将反应速率与响应相关联。
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引用次数: 2
Research on microstructure and mechanical properties of RSW joints of 7075T-6 alloy containing Sc 含Sc 7075T-6合金RSW接头组织与力学性能研究
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.21.00142
Chao-pin Ma, Jun Shen, Hao Li, C. Zeng, Fuxing Xie
Nowadays, Resistance spot welding is a common welding method used in automobiles and other industries, and 7000 series Al alloy has become a very common industrial material because of its high strength and easy machinability. Scandium (Sc) is often used for alloy strengthening, however, there are few studies on resistance spot welding joint of Al alloy containing Sc. Here, 7075-T6 alloys containinga small amount of Sc were obtained to investigate the joint of resistance spot weldability. The simulation shows that the effective contact area between the Al sheet surface is about 19.5%, which is an important factor in nucleation. It has been found that the average grain size of the nugget decreased from 51.51 ± 5.74 μm to 8.15 ± 1.09 μm when Sc was added from 0 to 0.4 wt%, which is mainly due to the Al3Sc particles acting as the heterogeneous nucleus in the melt. The test results show that the tensile shear strength of welded joints with 0.4 wt% Sc addition is 29.2% higher than that of the joints without Sc because of grain refine strengthening.
目前,电阻点焊是汽车等行业常用的焊接方法,而7000系铝合金因其强度高、易切削加工,已成为一种非常常用的工业材料。钪(Sc)是一种常用的合金强化材料,但对含Sc的铝合金电阻点焊接头的研究较少。本文选取含少量Sc的7075-T6合金,研究其电阻点焊接头的可焊性。模拟结果表明,铝片表面之间的有效接触面积约为19.5%,这是影响成核的重要因素。当Sc的添加量为0 ~ 0.4 wt%时,熔核的平均晶粒尺寸由51.51±5.74 μm减小到8.15±1.09 μm,这主要是由于Al3Sc颗粒在熔体中起非均相核的作用。试验结果表明,Sc添加量为0.4 wt%时,由于晶粒细化强化,焊接接头的抗拉剪切强度比未添加Sc的焊接接头高29.2%。
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引用次数: 1
Effect of tribological parameters and their optimization for wear responses of TiAlN coating 摩擦学参数及其优化对TiAlN涂层磨损响应的影响
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.22.00015
Sunil Kumar, S. Maity, Lokeswar Patnaik
This study investigates the relative effect of tribological process parameters and their optimization for wear responses of TiAlN thin film deposited on heat-treated and plasma nitrided novel MDC-K hot work tool steel. The effect of tribological process parameters was studied by conducting the tribological test on TiAlN thin film against Tungsten Carbide (WC) counterbody. There were three tribological process parameters considered namely: sliding velocity, applied load, and sliding distance to conduct the tribological test and study their effect on five different wear responses, namely friction coefficient (COF), surface roughness (Ra), wear depth (WD), wear mass loss (WML), and hardness (Hv). The relative effect of the process parameters was studied using counter plots and the individual effect and contribution were analyzed using the ANOVA test. Further, t overall evaluation criteria (OEC) method was employed to select the optimal setting of tribological process parameters based on the experimental results. Finally, the surface morphology of the worn TiAlN surface against the best and worst parametric settings was evaluated using EDS-integrated SEM to investigate the underlying wear mechanisms.
研究了热处理和等离子体氮化新型热加工工具钢表面沉积TiAlN薄膜的摩擦学工艺参数及其优化对其磨损响应的相对影响。通过对TiAlN薄膜与碳化钨(WC)摩擦体的摩擦学试验,研究了工艺参数对TiAlN薄膜摩擦学性能的影响。考虑滑动速度、施加载荷和滑动距离三个摩擦学过程参数,进行摩擦学试验,研究其对摩擦系数(COF)、表面粗糙度(Ra)、磨损深度(WD)、磨损质量损失(WML)和硬度(Hv)五种不同磨损响应的影响。用对照图研究了各工艺参数的相对影响,用方差分析检验分析了个体效应和贡献。基于实验结果,采用综合评价准则(OEC)法选择摩擦学工艺参数的最优设置。最后,利用集成eds的扫描电镜对最佳和最差参数设置下磨损的TiAlN表面形貌进行了评估,以研究潜在的磨损机制。
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引用次数: 1
Editorial: A new stage of Emerging Materials Research – challenges and opportunities 社论:新兴材料研究的新阶段——挑战与机遇
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.2023.12.1.1
H. Gu, F. Heim
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引用次数: 0
Photoelectrochemical properties of Cu2O/PANI/Si-based photocathodes destined for CO2 conversion 用于CO2转化的Cu2O/PANI/Si基光电阴极的光电化学性能
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.22.00167
L. Talbi, I. Bozetine, S. Anas Boussaa, K. Benfadel, D. Allam, N. Rahim, Y. Ould Mohamed, M. Leitgeb, C. Torki, S. Hocine, F. Boudeffar, A. Manseri, S. Kaci
The present study was aimed to convert CO2 into value-added products such as methanol which not only could address the potential solution for controlling the CO2 concentration level in the atmosphere but also can offer an alternative approach for the production of renewable energy sources. In this perspective, various hybrid photoelectrocatalysts were synthesized, characterized and used as photocathodes for photoelectrocatalytic (PEC) reduction of CO2 to methanol in aqueous medium under visible light irradiation. Flat silicon (Siflat) and pyramidal textured silicon (SiPY) substrates, covered with polyaniline (PANI) with or without sensitization with copper oxide (Cu2O) particles were investigated. It was noticed that the combination of PANI and Cu2O greatly increased the PEC CO2 reduction to methanol owing to enhance the CO2 chemisorption capacity by the photocathode surface and at the same time facilitated the separation of photogenerated electron-hole (e−/h+) pairs. The PEC results demonstrated that the applied potential impacts the photocurrent stability. The sensitization with Cu2O effectively separate the photogenerated e−/h+ pairs and therefore, enhanced the PEC CO2 reduction activity of the hybrid photocatalyst. The best Faradaic efficiency (FE) for methanol formation reached 57.66 % which was recorded when Cu2O/PANI/SiPY heterostructure was used as photocathode at applied potential of −1.2V vs SCE.
目前的研究旨在将二氧化碳转化为甲醇等增值产品,这不仅可以解决控制大气中二氧化碳浓度水平的潜在解决方案,而且可以为生产可再生能源提供另一种方法。为此,本文合成了多种杂化光电催化剂,对其进行了表征,并将其作为光电阴极,在可见光照射下在水介质中进行了CO2光催化还原制甲醇的研究。研究了用氧化铜(Cu2O)颗粒敏化或不敏化聚苯胺(PANI)覆盖的平面硅(Siflat)和锥体织构硅(SiPY)衬底。结果表明,聚苯胺与Cu2O的结合提高了光电阴极表面对CO2的化学吸附能力,同时也促进了光生电子-空穴(e−/h+)对的分离,大大提高了光电阴极对CO2还原为甲醇的效率。PEC结果表明,外加电位对光电流稳定性有影响。Cu2O敏化能有效分离光生成的e−/h+对,从而提高了杂化光催化剂的PEC CO2还原活性。以Cu2O/PANI/SiPY异质结构为光电阴极,在- 1.2V vs SCE电位下,制备甲醇的最佳法拉第效率达到57.66%。
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引用次数: 1
High-performance lead-free-perovskite solar cell: a theoretical study 高性能无铅钙钛矿太阳能电池的理论研究
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.22.00129
Ahmad Umar, Pranjal Srivastava, Sadanand, Shambhavi Rai, P. Lohia, D. K. Dwivedi, Hassan Algadi, S. Baskoutas
In the present work, lead-free perovskite solar cell has been structured using CH3NH3SnI3 as an absorber layer, P3HT acting as a HTL, and TiO2 as ETL material. Perovskite solar cell is the originating photovoltaic technology that shows great elevation in its performance during recent years. The fundamental n-i-p planar heterojunction structure of photovoltaic cells has been designed and simulated with solar cell capacitance simulation software (SCAPS-1D). In this study, different parameters like thickness, acceptor density, temperature, and defect density have been varied to increase the device performance. Optimum values of different parameters have been used to attain the good results of the photovoltaic device such as PCE, VOC, FF, and JSC of 27.54%, 1.0216 V, 86.56%, and 31.14 mA/cm2, respectively. The impact of acceptor density has been varied from 1x10−12 cm−3 to 1x10−20 cm−3 for the proposed device structure. Therefore, the PCE of this device structure increases by using different charge transport materials. This simulation study shows that the proposed cell structure can be used to construct the photovoltaic cell with higher efficiency.
本文以CH3NH3SnI3为吸收层,P3HT为HTL, TiO2为ETL材料,构建了无铅钙钛矿太阳能电池。钙钛矿太阳能电池是近年来发展起来的光伏发电技术,其性能得到了很大的提升。利用太阳能电池电容仿真软件(SCAPS-1D)对光伏电池基本的n-i-p平面异质结结构进行了设计和仿真。在这项研究中,不同的参数,如厚度,受体密度,温度和缺陷密度已经改变,以提高器件性能。采用不同参数的最优值,光伏器件的PCE、VOC、FF和JSC分别为27.54%、1.0216 V、86.56%和31.14 mA/cm2,取得了较好的效果。对于所提出的器件结构,受体密度的影响从1 × 10−12 cm−3到1 × 10−20 cm−3不等。因此,使用不同的电荷输运材料可以提高该器件结构的PCE。仿真研究表明,所提出的电池结构可用于构建效率较高的光伏电池。
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引用次数: 3
Theoretical study of lead-free perovskite solar cell using ZnSe as ETL and PTAA as HTL ZnSe作ETL和PTAA作HTL的无铅钙钛矿太阳能电池的理论研究
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.22.00059
V. Srivastava, R. Chauhan, P. Lohia
Cesium tin germanium triiodide (CsSn0.5Ge0.5I3) is one of the proficient inorganic halides the perovskites for better stability that has received wide attention in recent years. In the present study, a lead-free perovskite solar cell structure is designed with Zinc selenide as the electron transport layer (ETL), CsSn0.5Ge0.5I3 as the perovskite absorber layer, and PTAA [Poly(bis[4-phenyl]{2,4,6-trimethylphenyl}amine)] as the hole transport layer (HTL). For a more practical understanding of the solar cell, several parameters such as absorber thickness, defect density, doping concentration of absorber layer, interface defects, and working point temperature have been examined. SCAPS-1D simulator is used for the analysis of the proposed device. The PCE of the device has been obtained as 23.15% with VOC = 1.07 V, JSC = 27.24 mA/cm2, FF = 78.82 % at 800 nm thickness of CsSn0.5Ge0.5I3 absorber layer. Selecting the best material parameters and easy fabrication is suitable for developing highly efficient and environmentally friendly perovskite solar cells.
三碘化铯锡锗(CsSn0.5Ge0.5I3)是一种性能优良的无机卤化物,近年来受到广泛关注。在本研究中,设计了一种无铅钙钛矿太阳能电池结构,其中硒化锌作为电子传输层(ETL),CsSn0.5Ge0.5I3作为钙钛矿吸收层,PTAA[聚(双[4-苯基]{2,4,6-trimethylphenyl}amine)]作为空穴传输层(HTL)。为了更实际地理解太阳能电池,已经检查了几个参数,如吸收层厚度、缺陷密度、吸收层掺杂浓度、界面缺陷和工作点温度。SCAPS-1D模拟器用于对所提出的装置进行分析。该装置的PCE为23.15%,VOC=1.07 V、 JSC=27.24 mA/cm2,在800时FF=78.82% nm厚度的CsSn0.5Ge0.5I3吸收层。选择最佳的材料参数和易于制造适用于开发高效环保的钙钛矿太阳能电池。
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引用次数: 9
Award-winning paper in 2021 2021年获奖论文
4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-03-01 DOI: 10.1680/jemmr.2023.12.1.100
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引用次数: 0
Structural, electrical, and thermistor behavior of BiFeO3-PbZrO3 for energy storage devices 用于储能器件的BiFeO3-PbZrO3的结构、电学和热敏电阻行为
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-01-01 DOI: 10.1680/jemmr.21.00177
P. Mallick, S. Biswal, S. K. Satpathy, B. Behera
The solid-state reaction technique is used to prepare the samples 0.3(BiFeO3)–0.7(PbZrO3) and 0.5(BiFeO3)–0.5(PbZrO3). Structural parameters including percent crystallinity, dislocation density, microstrain, and the average size of crystallites are calculated using the X-Ray Diffraction (XRD) data at room temperature. The SEM micrographs reveal the spherical, densely packed natures of the samples with low porosity. Dielectric constant and dielectric loss increases with the rising content of Bismuth ferrite in the materials. The performance of the materials as an NTC thermistor in the temperature range 300–450°C is discussed. The values of the Thermistor constant (i.e. in the range of 3911–6247K) and the range of sensitivity index (−1 to −9%) confirmed the potential use of the samples as NTC thermistors. The frequency-dependent ac conductivity satisfies the universal Jonscher power law. The high density of states is determined from the frequency and temperature-dependent ac conductivity of the materials.
采用固相反应技术制备了0.3(BiFeO3) -0.7 (PbZrO3)和0.5(BiFeO3) -0.5 (PbZrO3)样品。利用室温下的x射线衍射(XRD)数据计算了晶体的结晶度、位错密度、微应变和平均尺寸等结构参数。SEM显微图显示了低孔隙率样品的球形、密集堆积性质。随着铁氧体铋含量的增加,材料的介电常数和介电损耗增大。讨论了该材料在300-450℃范围内作为NTC热敏电阻的性能。热敏电阻常数的值(即在3911-6247K范围内)和灵敏度指数的范围(- 1至- 9%)证实了样品作为NTC热敏电阻的潜在用途。频率相关的交流电导率满足普遍的琼舍尔幂律。状态的高密度由材料的频率和温度相关的交流电导率决定。
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引用次数: 2
An investigation on the corrosion in the dehumidification bubble caps in the gas refinery 天然气精炼厂除湿气泡帽腐蚀的研究
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-01-01 DOI: 10.1680/jemmr.22.00227
H. Mohammadzadeh, R. Jafari, Abolfazl Gheysvand
One of the severe challenges in the oil, gas, and petrochemical industry is associated with reducing the costs of corrosion damages by removing the oil fluids’ moisture, and humidity in the facilities. As an essential component of moisture absorption towers in the dehumidification section is the bubble cap, which loses its efficiency in a short time due to continuous contact with steam. In the present work, the causes of the destruction of a piece of bubble cap are investigated thoroughly employing visual and microstructural observation, chemical composition study through quantometer, X-ray spectroscopy (EDS) and XRD assessments, and also the corrosion behavior study by polarization and electrochemical impedance spectrometry (EIS) analysis. The mechanism and type of corrosion occurred to the bubble cap and its capability against the corrosion were assessed. The results showed that the corrosion products after service were Fe3O4, Fe2O3, Fe(OH)3, and FeCO3, which declined the microhardness from 121.3 to 99.3 Hv. The corrosion rate was found to be 0.03116 mm/y in the saline solution. The poor performance of the material against corrosion were attributed to the casting defects, and the ineffective microstructural phases, formed due to the deficient alloying elements. According to the results, some recommendations and solutions, as effective preventive ways, have been proposed to hinder corrosion, and lead to the higher durability and the lower replacement costs.
在石油、天然气和石化行业中,一个严峻的挑战是通过去除油液中的水分和湿度来降低腐蚀损害的成本。除湿段吸湿塔必不可少的部件是泡帽,泡帽由于不断与蒸汽接触,在短时间内失去效率。本文采用目视和微观结构观察、化学成分分析、x射线能谱(EDS)和x射线衍射(XRD)分析以及极化和电化学阻抗谱(EIS)分析等方法对气泡帽的破坏原因进行了深入的研究。评价了气泡帽的腐蚀机理、腐蚀类型及其抗腐蚀能力。结果表明:使用后的腐蚀产物为Fe3O4、Fe2O3、Fe(OH)3和FeCO3,显微硬度由121.3 Hv下降到99.3 Hv;在盐水溶液中,腐蚀速率为0.03116 mm/y。材料的抗腐蚀性能较差主要是由于铸造缺陷造成的,而由于合金元素的缺乏,形成了无效的显微组织相。根据研究结果,提出了一些建议和解决方案,作为有效的预防腐蚀的方法,从而提高了耐久性和降低了更换成本。
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引用次数: 1
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Emerging Materials Research
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