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| 1 | Incorporation of nano/micron-SiC particles in Ni-based composite coatings towards enhanced mechanical and anti-corrosion properties显示文摘Ni-based composite coatings incorporated with nano/micron SiC particles were fabricated via electrochemical co-deposition in Watts bath,followed by the evaluation of their mechanical and anti-corrosion properties.The micrographic observations suggest that the SiC particles with various sizes can be well incorporated to the Ni substrate.X-ray diffraction(XRD)patterns indicate that SiC particles with smaller sizes could weaken the preferential growth of Ni along(200)facet.In addition,it is found that the incorporated SiC particles with medium micron sizes(8 and 1.5μm)could significantly enhance the micro-hardness of the Ni composite coatings.Nevertheless,electrochemical measurements demonstrate that micron-sized SiC particles would weaken the corrosion resistance of Ni composite coatings ascribed to the structure defects induced.In contrast,the combined incorporation of nanosized(50 nm)SiC particles with medium micron(1.5μm)ones is capable of promoting the compactness of the composite coatings,which is beneficial to the long-term corrosion resistance with negligible micro-hardness loss. | Bowei Zhang Qiao Zhang Zhan Zhang Kui Xiao Qiong Yao Guojia Ma Gang Sun Junsheng Wu | 2022 | International Journal of Minerals,Metallurgy and Materials2022，29，1： | 2 |
| 2 | 团簇Ni_(4)P的催化性质和磁性显示文摘以团簇Ni4P作为二元体系Ni-P非晶态合金的局域结构,采用密度泛函理论,在B3LYP/Lanl2dz水平下分别对不同重态下的构型进行优化计算,从HOMO、LUMO轨道贡献、各轨道未成对电子数、磁矩和自旋态密度角度分析发现:Ni、P原子对轨道贡献率受空间结构的影响,但受自旋多重度的影响极小;Ni原子是前线轨道的主要贡献者,P原子对其贡献亦不可忽略,说明催化活性是以Ni原子为主,P原子为辅所提供,且Ni原子最可能为团簇Ni4P的催化活性位点;构型1(4)~2(2)的磁性由d轨道上的自旋向上的α电子贡献,且四重态贡献较二重态更为显著,构型3(4)~3(2)的磁性主要由p轨道贡献;构型1(4)的磁矩分布范围最大,构型2(4)的磁矩分布次之;电子自旋具有不确定性,导致其α、β电子发生部分偏转。 | 吕孟娜 方志刚 秦渝 井润田 王智瑶 侯欠欠 许友 陈林 | 2021 | 辽宁科技大学学报2021，44，1： | 0 |
| 3 | 团簇Ni_(4)P异构化反应和极化率的密度泛函研究显示文摘为探究团簇Ni_(4)P异构化反应的规律和外加电场作用下各构型的形变情况,基于密度泛函理论,在B3LYP/Lan12dz水平下对团簇Ni_(4)P进行优化计算,并基于过渡态理论计算6种优化构型,得到4种异构化构型。从化学热力学和化学动力学对团簇Ni_(4)P 4个异构化反应分析发现:在常温常压下团簇Ni_(4)P的异构转化仅发生在二、四重态之间,且稳定性低的构型易转化为稳定性高的构型;团簇Ni_(4)P的异构转化过程主要向正反应方向进行,反应的构型均有向构型1^(4)转化的趋势,构型1^(4)是团簇Ni_(4)P主要的存在形式,该构型可作为稳定性材料的首选。对极化率分析发现:在外加电场的作用下各优化构型发生形变的大小顺序为:1^(2)>2^(2)>2^(4)>1^(4)>3^(4)=3^(2),可大力开发构型3^(4)和3^(2)可作为外加电场下的稳定材料。 | 吕孟娜 方志刚 秦渝 毛智龙 朱依文 | 2022 | 精细石油化工2022，39，2： | 0 |
| 4 | Effect of 2-mercaptobenzothiazole concentration on sour-corrosion behavior of API X60 pipeline steel:Electrochemical parameters and adsorption mechanism显示文摘We investigated the effect of the 2-mercaptobenzothiazole concentration on the sour-corrosion behavior of API X60 pipeline steel in an environment containing H_(2)S at 25°C and in the presence of 0,2.5,5.0,7.5,and 10.0 g/L of 2-mercaptobenzothiazole inhibitor.To examine this behavior,we conducted open-circuit potential(OCP),potentiodynamic polarization,and electrochemical impedance spectroscopy(EIS)tests.Energy dispersive spectroscopy and scanning electron microscopy were also used to analyze the corrosion products.The results of the OCP and potentiodynamic polarization tests revealed that 2-mercaptobenzothiazole reduces the speed of both the anodic and cathodic reactions.An assessment of the Gibbs free energy of the inhibitor(△G_(ads)^(■))indicated that its value was less than-20 kJ·mol^(-1)and greater than-40 k J·mol^(-1).Therefore,the adsorption of 2-mercaptobenzothiazole onto the surface of the API X60 pipeline steel occurs both physically and chemically,the latter of which is particularly intentional.In addition,as the△G_(ads)^(■)dsvalue was negative,we could conclude that the adsorption of 2-mercaptobenzothiazole onto the surface of the pipeline steel occurs spontaneously.The EIS results indicate that with the increase in the 2-mercaptobenzothiazole inhibitor concentration,the corrosion resistance of API X60 steel increases.An analysis of the corrosion products revealed that iron sulfide compounds form on the surface.In summary,the results showed that an increase in the inhibitor concentration results in a decrease in the corrosion rate and an increase in inhibitory efficiency.Additionally,we found that the 2-mercaptobenzothiazole adsorption process on the API X60 steel surfaces in an H2 S-containing environment follows the Langmuir adsorption isotherm and occurs spontaneously. | Masoud Sabzi Amir Hayati Jozani Farzad Zeidvandi Majid Sadeghi Saeid Mersagh Dezfuli | 2022 | International Journal of Minerals,Metallurgy and Materials2022，29，2： | 0 |
| 5 | 团簇Ni4P反应活性的密度泛函研究显示文摘为了探究团簇Ni4P反应活性最强的结构,运用密度泛函理论中的B3LYP/Lan12dz水平对团簇Ni4P进行了优化计算,得到二、四重态下6种优化构型。从最高占据分子轨道(HOMO)-最低未占分子轨道(LUMO)图、前线轨道能隙差及库普曼斯定理角度对其反应活性展开研究,结果表明,构型1(4)~2(2)得电子能力强于失电子能力,构型3(4)~3(2)失电子能力强于得电子能力;团簇Ni4P各优化构型反应活性大小关系为:2(2)<1(2)<1(4)<2(4)<3(4)=3(2),说明构型3(4)和3(2)最可能成为非晶态合金Ni4P催化剂的有效结构。 | 吕孟娜 方志刚 秦渝 侯欠欠 许友 井润田 陈林 | 2021 | 化学世界2021，62，4： | 0 |
| 6 | 团簇Ni_(4)P的成键性质显示文摘采用密度泛函理论,在B3LYP/Lanl2dz水平下对团簇Ni_(4)P的初始构型进行优化及频率计算,得到其稳定构型.从键长、键级以及原子间轨道杂化的角度对稳定构型的成键进行分析后得到以下结论:各构型Ni—Ni键与Ni—P键之间具有拮抗作用,Ni—Ni成键键级受空间构型的影响,而Ni—P成键键级不受空间构型及自旋多重度的影响.整体来看,Ni—P键为各构型稳定性的主要贡献者,且各构型的成键贡献不受自旋多重度的影响,Ni原子对轨道杂化的贡献大于P原子;各构型的Ni,P原子之间均存在d-p杂化和p-p杂化,此外,构型1^((4))~2^((2))的Ni,P原子之间还存在s-p-p杂化,构型3(4)和3(2)的Ni,P原子之间存在p-p-d杂化. | 吕孟娜 方志刚 廖薇 | 2021 | 河北师范大学学报(自然科学版)2021，45，6： | 0 |
| 7 | 团簇Ni4P的热力学稳定性及电子性质显示文摘为探究团簇Ni4P各构型的稳定性及各原子间电子流动的规律,利用密度泛函理论,在B3LYP/Lanl2dz水平下对已设计的初始构型进行二、四重态下的优化计算,得到6种稳定构型,依据其空间结构的差异将所得构型分为三大类:三角双锥型、四棱锥型和单帽三角锥型。研究结果表明:随各原子空间位置及重态的不同,各构型稳定性发生改变,且四重态构型稳定性优于二重态,各构型稳定性大小关系为1(4)>1(2)>2(4)>2(2)>3(4)=3(2);在团簇Ni4P中电子由P原子流向Ni原子,其中构型2(2)的Ni和P原子所带电量绝对值最大,电子流动能力最强;整体来看,Ni原子的电子流动主要由Ni-4s流向Ni-3p和Ni-3d,P原子的电子流动主要由P-3s流向P-3d,但不同构型的Ni和P原子间电子流动能力相差不大。 | 吕孟娜 方志刚 廖薇 | 2020 | 西安工业大学学报2020，40，2： | 0 |
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