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Spatial-five coordination promotes the high efficiency of CoN_(4) moiety in graphene-based bilayer for oxygen reduction electrocatalysis: A density functional theory study

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Chinese Journal of Chemical Engineering 2023年第2期54卷 106-113页

作者： Libing Yu Qiuyan Huang Jing Wu Erhong Song Beibei Xiao School of Energy and Power Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China The State Key Laboratory of High Performance Ceramics and Superfine MicrostructureShanghai Institute of CeramicsChinese Academy of SciencesShanghai 200050China

The searching of highly efficient catalysts for oxygen reduction reaction(ORR) has attracted particular attention. In this work, we construct the graphene-based bilayers BG/X that consists by the CoN_(4) embedded graphene as the upper layer and the X modified graphene as the bottom layer(X = Si, P, S). The interfacial bonding between CoN_(4) site and the X dopant is spontaneously formed due to the strong pd hybridization, which changes the Co ligand from the planar-four N_(4) coordination into spatial-five N_(4)+X one. The additive glue atom weakens too strong adsorptions of the ORR intermediates on CoN_(4) site and thereby improves the ORR activities in comparison with the monolayer counterpart. From the free energy profiles, the overpotentials η are 0.47, 0.49 and 0.45 V for BG/Si_(a), BG/P_(a) and BG/S_(a), respectively,being comparable to that of state-of-the-art Pt material. Besides, the kinetic barriers for the bilayers are less than 0.75 eV, an indicative of the room temperature activity. Furthermore, the combination of thermodynamic and kinetic analysis ensures the preference of 4e^(-)-OOH associative mechanism over 2e^(-)-H_(2)O_(2) mechanism, being beneficial for membrane stability against the H_(2)O_(2) corrosion. Therefore,the graphene-based bilayers deliver the high efficiencies for oxygen reduction electrocatalysis.Therefore, the interfacial bonding in the graphene-based bilayers provides an interesting strategy to suppress the poisoning phenomenon for the material design from atom scale.

关键词： Catalysts Oxygen reduction reaction(ORR) Graphene Thermodynamic Kinetic

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Effect of the microstructure parameters on the corrosion characteristics of Mg-Zn-Ca alloy with columnar structure

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Journal of Magnesium and Alloys 2023年第5期11卷 1709-1720页

作者： Yi Zhang Xiaohui Feng Qiuyan Huang Yingju Li Yuansheng Yang Institute of Metal Research Chinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China Shandong Key Laboratory for High Strength Lightweight Metallic Materials Ji’nan 250014China

Magnesium alloys with homogeneous degradation and controlled degradation rate are desirable for biodegradable materials.In the present work,Mg-3 wt.%Zn-0.2 wt.%Ca alloys with different columnar structures were fabricated and the degradation in 0.9 wt.%NaCl were investigated.With the increase of the growth rate for the directional solidification,the microstructure of the directionally solidified(DSed)alloy evolved from cellular to dendritic coupled with the change of the spacing of the primary trunks(λ_(1))and the volume fraction(fv)of Ca_(2)Mg_(6)Zn_(3) phase.The results of the corrosion test suggested that the alloy with cellular structure experienced homogeneous corrosion and exhibited the lowest corrosion rate.The good corrosion resistance of the alloy with cellular structure was attributed to the protective corrosion products film(CPF),which was closely related to the fv of Ca_(2)Mg_(6)Zn_(3) phase andλ_(1).To evaluate the corrosion rates(CR)of the DSed Mg-Zn-Ca alloys with different microstructures,a parameterαwas proposed in this work,which was calculated byλ_(1) and the fv of Ca_(2)Mg_(6)Zn_(3) phase.The fitting result showed that there was a linear relationship between CR andα,which was CR=4.1899+0.00432α.This means that the CR of the DSed Mg-Zn-Ca alloy can be evaluated if the microstructure had been characterized.

关键词： Mg-Zn-Ca alloy Directional solidification Microstructure Corrosion characterizations Corrosion rate

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Dopant-vacancy activated tetragonal transition metal selenide for hydrogen evolution electrocatalysis

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Chinese Chemical Letters 2023年第7期34卷 249-255页

作者： Qiuyan Huang Xin Liu Ze Zhang Lianli Wang Beibei Xiao Zhimin Ao School of Energy and Power Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China School of Materials Science and Engineering Xi'an University of Science and TechnologyXi'an 710054China Advanced Interdisciplinary Institute of Environment and Ecology Beijing Normal UniversityZhuhai 519087China

Hydrogen production from water electrolysis using renewable electricity is a highly promising route to solve the energy crisis of human society. The tetragonal 3d-transition metal selenide with metallic feature has been discovered to efficiently catalyze the hydrogen evolution electrocatalysis;however, its performance is still unsatisfactory and further improvement is necessary. Herein, the hydrogen evolution reaction of the functional tetragonal 3d-transition metal selenide with the heteroatom-dopant as well as cationic vacancy is fully investigated by means of density functional theory calculations. Our results identify 53 promising candidates endowed with good activity due to the absolute free energy of hydrogen adsorption |ΔGH| ≤ 0.30 eV wherein 15 candidates with |ΔG_H| ≤ 0.09 eV possess compelling performance in comparison with the benchmark Pt material. Interestingly, the functional CuSe systems account for 29out of 53 candidates, being high attractive for experimental synthesis. According to the analysis of electronic structure, the enhanced performance stems from the upshift of the sp orbitals, which benefits for the improved affinity toward hydrogen capture. This work provides new direction and guidance for the design of novel electrocatalysts.

关键词： Hydrogen evolution reaction Transition metal selenide Heteroatom-dopant Density functional theory calculations

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Revealing the roles of TLR7, a nucleic acid sensor for COVID-19 in pan-cancer

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生物安全与健康(英文) 2023年第4期5卷 211-226页

作者： Zhijian huang Yaoxin Gao Yuanyuan Han Jingwen Yang Can Yang Shixiong Li Decong Zhou Qiuyan Huang Jialiang Yang Department of Breast Surgical Oncology Clinical Oncology School of Fujian Medical UniversityFujian Cancer HospitalFuzhou 350014China Biotherapy Center The First Affiliated Hospital of Zhengzhou UniversityZhengzhou 450052China Institute of Medical Biology Chinese Academy of Medical Sciences and Peking Union Medical CollegeKunming 650000China Department of Clinical Pharmacy Clinical Oncology School of Fujian Medical UniversityFujian Cancer HospitalFuzhou 350014China Geriatric Hospital of Hainan Medical Education Department Haikou 571100China Geneis Beijing Co. LtdBeijing 100102China Qingdao Geneis Institute of Big Data Mining and Precision Medicine Qingdao 266000China

Recent studies suggested that cancer was a risk factor for coronavirus disease 2019 (COVID-19). Toll-like receptor 7 (TLR7), a severe acute respiratory syndrome 2 (SARS-CoV-2) virus’’s nucleic acid sensor, was discovered to be aberrantly expressed in many types of cancers. However, its expression pattern across cancers and association with COVID-19 has not been systematically studied. In this study, we proposed a computational framework to comprehensively study the roles of TLR7 in COVID-19 and pan-cancers at genetic, gene expression, protein, epigenetic, and single-cell levels. We found TLR7 mRNA expression was significantly up-regulated in 6 cancer types and down-regulated in 6 cancer types, further validated in the HPA database at the protein level. The genes significantly co-expressed with TLR7 were mainly enriched in the toll-like receptor signaling pathway, endolysosome, and signaling pattern recognition receptor activity. In addition, the abnormal TLR7 expression was associated with Mismatch repair (MMR), microsatellite instability (MSI), tumor mutational burden (TMB) in various cancers. Mined by the ESTIMATE algorithm, the expression of TLR7 was also closely linked to various immune infiltration patterns in pan-cancer, and TLR7 was mainly enriched in macrophages, as revealed by single-cell RNA sequencing. Finally, TLR7 expressions were very sensitive to a few targeted drugs, such as Alectinib and Imiquimod. In conclusion, TLR7 might be essential in the pathogenesis of COVID-19 and cancers.

关键词： COVID-19 TLR7 Pan-cancer SARS-CoV-2 Prognosis

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Residual stress and precipitation of Mg-5Zn-3.5Sn-1Mn-0.5Ca-0.5Cu alloy with different quenching rates

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Journal of Magnesium and Alloys 2021年第2期9卷 604-612页

作者： Cong Wang Tianjiao Luo Yunteng Liu Qiuyan Huang Yuansheng Yang Institute of Metal Research Chinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering Northeastern UniversityShenyang 110819China Shandong Key Laboratory for High Strength Lightweight Metallic Materials Advanced Materials InstituteShandong Academy of SciencesShandong 250014China

The effect of the quenching rate after solution treatment on the residual stress and precipitation behavior of a high strength Mg-5 Zn-3.5 Sn-1 Mn-0.5 Ca-0.5 Cu plate is studied.The simulation results show decreasing temperature gradient in the plate with decreasing quenching rate,which leads to weakened inhomogeneous plastic deformation and decreased residual stress.No dynamic precipitation on the grain boundary happens after either cold water cooling or air cooling,however,air cooling leads to dynamic precipitation of Mg-Zn phase on Mn particles around which a low-density precipitate zone develops after aging treatment.Moreover,the fine and densely distributed Mg-Zn precipitates observed after aging treatment of the cold water cooled alloy are replaced by coarse precipitates with low density for the air cooled alloy.Both the low-density precipitate zone near Mn particles and the coarsening of precipitates are the source of the decrease in hardness and tensile properties of the air cooled alloy.The residual stress drops faster than the hardness with decreasing quenching rate,which makes it possible to lower the residual stress without sacrificing too much age-hardening ability of the alloy.

关键词： Mg-5Zn-3.5Sn-1Mn-0.5Ca-0.5Cu alloy Solution treatment Quenching rate Residual stress Precipitation Age-hardening

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右美托咪定联合前锯肌平面阻滞在乳腺癌根治术中的应用效果

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临床合理用药杂志 2022年第23期15卷 30-33页

作者：黄娜清赵秋燕福建省漳州市医院麻醉科 360000

目的观察右美托咪定联合前锯肌平面阻滞在乳腺癌根治术中的应用效果。方法选取2021年1月—2022年1月于漳州市医院接受乳腺癌根治术治疗的乳腺癌患者96例,依照随机分组对照原则分为观察组和对照组,各48例。对照组予常规全身麻醉,观察组... 详细信息

目的观察右美托咪定联合前锯肌平面阻滞在乳腺癌根治术中的应用效果。方法选取2021年1月—2022年1月于漳州市医院接受乳腺癌根治术治疗的乳腺癌患者96例,依照随机分组对照原则分为观察组和对照组,各48例。对照组予常规全身麻醉,观察组采用右美托咪定联合前锯肌平面阻滞。比较2组术后6、12、24、48 h内静息与运动状态视觉模拟疼痛(VAS)评分,术中丙泊酚、瑞芬太尼,术后首次按压镇痛泵时间与舒芬太尼应用剂量,患者疼痛控制满意度及不良反应。结果观察组术后6 h、12 h静息与运动状态下VAS评分均低于同期对照组(P0.05);2组术后24 h、48 h静息与运动状态下VAS评分均分别高于本组术后6 h、12 h,除外对照组术后12 h与24 h项,其余各项差异均有统计学意义(P均<0.01);观察组丙泊酚、瑞芬太尼、舒芬太尼用药量均少于对照组(P<0.01);术后首次按压镇痛泵时间、患者疼痛控制满意度评分长于或高于对照组(P均<0.01);2组不良反应总发生率(4.17%vs.8.33%)比较差异无统计学意义(χ^(2)=0.711,P=0.677)。结论右美托咪定联合前锯肌平面阻滞在乳腺癌根治术中的应用效果良好,能减轻患者术后疼痛,减少麻醉药物使用剂量,提高疼痛控制满意度,且未增加不良反应发生风险,值得临床推广应用。

关键词：乳腺癌根治术前锯肌平面阻滞右美托咪定不良反应 VAS评分

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Effect of Pulsed Magnetic Field on the Residual Stress of Rolled Magnium Alloy AZ31 Sheet

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Acta Metallurgica Sinica(English Letters) 2021年第1期34卷 45-53页

作者： Meng Yan Cong Wang Tianjiao Luo Yingju Li Xiaohui Feng Qiuyan Huang Yuansheng Yang Institute of Metal Research Chinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaHefei 230026China

A novel method of pulsed magnetic field(PMF)treatment was developed to eliminate the residual stress of rolled magnesium alloy AZ31 sheet in this study.The eff ect of PMF on residual stress of rolled AZ31 sheet was investigated and its mechanism was analyzed.The experimental results revealed that the pulse frequency had a significant impact on residual stress.After 10.0 Hz PMF treatment,the average and maximum reduction rates of residual stress along the rolled direction were 26.6%and 30.3%,respectively.It was found that the dislocation density and parallel dislocation in grains of the rolled sheet increased after it was treated by the pulsed magnetic field.The simulation results showed that the Lorentz force generated by the pulsed magnetic field can lead to basal slip,thereby resulting in local plastic deformation.Besides,the Joule heat produced during the PMF treatment was conducive to the elimination of residual stress.

关键词： Wrought magnesium alloy Residual stress Pulsed magnetic field Rolled AZ31 sheet

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Low-cost and high-strength Mg-Al-Ca-Zn-Mn wrought alloy with balanced ductility

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International Journal of Minerals,Metallurgy and Materials 2022年第7期29卷 1396-1405页

作者： Kun Yang Hucheng Pan Sen Du Man Li Jingren Li Hongbo Xie Qiuyan Huang Huajun Mo Gaowu Qin Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Materials Science and EngineeringNortheastern UniversityShenyang 110819China Institute of Metal Research Chinese Academy of SciencesShenyang 110016China The First Sub-Institute Nuclear Power Institute of ChinaChengdu 610005China

A novel low-cost Mg-Al-Ca-Zn-Mn-based alloy was developed to simultaneously improve its strength and ductility.The high yield strength of 411 MPa and the high elongation to failure of~8.9%have been achieved in the as-extruded Mg-1.3Al-1.2Ca-0.5Zn-0.6Mn(wt%)sample.Microstructure characterizations showed that the high strength is mainly associated with the ultra-fined dynamically recrystallized(DRXed)grains.Moreover,high-density dislocations in the un-DRXed region and nano-precipitates are distributed among theα-Mg matrix.The high ductility property can be ascribed to the high volume fraction of DRXed grains with a much randomized texture,as well as the formations of high-density subgrains in the un-DRXed grain regions.

关键词： Mg wrought alloy mechanical property dynamic recrystallization texture nano-precipitation

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Effect of extrusion speed on microstructure and mechanical properties of the Mg-Ca binary alloy

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Journal of Magnesium and Alloys 2021年第4期9卷 1304-1310页

作者： Jingren Li Aiyue Zhang Hucheng Pan Yuping Ren Zhuoran Zeng Qiuyan Huang Changlin Yang Lifeng Ma Gaowu Qin Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Materials Science and EngineeringNortheastern UniversityShenyang 110819China State Key Laboratory of Rolling and Automation Northeastern UniversityShenyang110819China Department of Materials Science and Engineering Monash UniversityVic.3800Australia Institute of Metal Research Chinese Academy of SciencesShenyang 110016China State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’anShaanxi 710072China Shanxi Provincial Key Laboratory of Metallurgical Equipment Design and Technology Taiyuan University of Science and TechnologyTaiyuan 030024China

This work reported the effect of extrusion speeds on the microstructures and mechanical properties of Mg-Ca binary alloy.The results showed that yield strength of the as-extruded Mg-1.2wt.%Ca alloys decrease from∼360MPa to∼258MPa as the ram speed increases from 0.4mm/s to 2.4 mm/s,and the elongation increases from∼3.9%to∼12.2%.The microstructure changes from bimodal grain feature to the complete dynamical recrystallization(DRX)with increase of the extrusion speed.The ultrafine DRXed grains in size of∼0.85μm,the numerous nano-Mg_(2)Ca particles dispersing along the grain boundaries and interiors,as well as the high density of residual dislocations,should account for the high strength.It is believed that the high degree of dynamic recrystallization and the resulting texture randomization play the critical roles in the ductility enhancement of the high-speed extruded Mg alloys.

关键词： Extrusion speed Microstructure Mechanical properties Mg-Ca alloy

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Achieving high strength above 400 MPa in conventionally extruded Mg-Ca-Zn ternary alloys

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Science China(Technological Sciences) 2022年第3期65卷 519-528页

作者： DU Sen YANG Kun LI Man LI JingRen REN YuPing huang qiuyan PAN HuCheng QIN GaoWu Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Materials Science and EngineeringNortheastern UniversityShenyang 110819China Institute of Metal Research Chinese Academy of SciencesShenyang 110016China

In this work,the role of Zn content in modifying the microstructure and mechanical properties of the Mg-1.2Ca-xZn(x=0.6,2.0 wt.%,named as XZ10-0 and ZX21-0,respectively)based alloys was studied,and it is found that the yield strength(YS)of the present Mg-(Zn)-Ca based alloys increases monotonically with increasing the Zn concentration,from~339 MPa in low-Zn content XZ10-0 sample to~406 MPa in high-Zn content ZX21-0 sample.Microstructure characterization shows that the enhanced YS can be attributed to the grain refinement,fine and dispersed nano-phases,a large number of lamellae structures,and the decrease of recrystallization fraction.TEM results show that the formation mechanism for the ultra-fine grains in present Mg-(Zn)-Ca based alloys can be attributed to the co-segregation of Ca and Zn elements at the grain boundary,as well as the dynamic nanoprecipitations.When the Zn content is high,the nano-phases in ZX21-0 sample belong to the Ca;Mg;Zn;ternary phases,which exert much higher thermal stability than the nano-sized Mg2 Ca binary phases formed in the low-Zn content XZ10-0 sample.The finer size and higher number density of the nano-Mg Zn Ca phases lead to the much finer grain size and sub-grain lamellae thickness in ZX21-0 sample,which thus results in the higher YS of~406 MPa.

关键词： wrought Mg alloy dynamic recrystallization mechanical property co-segregation

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