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Unraveling the catalytically active phase of carbon dioxide hydrogenation to methanol on Zn/Cu alloy: Single atom versus small cluster

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Journal of Energy Chemistry 2021年第10期30卷 582-593,I0015页

作者： xiao-Kuan Wu Hui-Min Yan Wei Zhang jie Zhang guang-jie xia Yang-Gang Wang Department of Chemistry and guangdong Provincial Key Laboratory of Catalytic Chemistry Southern University of Science and TechnologyShenzhen 518055GuangdongChina State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical TechnologyBeijing 100029China

Methanol synthesis from CO_(2)hydrogenation catalyzed by Zn/Cu alloy has been widely studied,but there is still debate on its catalytic active phase and whether the Zn can be oxidized during the reaction *** is more,as Zn atoms could locate on Zn/Cu alloy surface in forms of both single atom and cluster,how Zn surface distribution affects catalytic activity is still not *** this work,we performed a systematic theoretical study to compare the mechanistic natures and catalytic pathways between Zn single atom and small cluster on catalyst surface,where the surface oxidation was shown to play the critical *** surface oxidation,the Zn single atom/Cu is more active than the Zn small cluster/Cu,but its surface oxidation is difficult to take ***,after the easy surface oxidation by CO_(2)decomposition,the oxidized Zn small cluster/Cu becomes much more active,which even exceeds the hardlyoxidized Zn single atom/Cu to become the active *** analyses show this dramatic promotion of surface oxidation can be ascribed to the following factors:i)The O from surface oxidation could preferably occupy the strongest binding sites on the center of Zn *** makes the O intermediates bind at the Zn/Cu interface,preventing their too tight binding for further hydrogenation;ii)The higher positive charge and work function on the oxidized surface could also promote the hydrogenation of O *** work provided one more example that under certain condition,the metal cluster can be more active than the single atom in heterogeneous catalysis.

关键词： CO_(2)hydrogenation Surface oxidation Zn/Cu alloy Catalytically active phase

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How interfacial electron-donating defects influence the structure and charge of gold nanoparticles on TiO_(2)support

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Nano Research 2024年第7期17卷 5965-5974页

作者： guang-jie xia Yu Fu Wei Cao Jun Li Yang-Gang Wang Department of Chemistry and guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055China School of Physical Sciences Great Bay UniversityDongguan 523000China Department of Chemistry Tsinghua UniversityBeijing 100084China

The reduction degree of TiO_(2)support is critical to the performances of metal *** many previous theoretical calculations,only the bridge oxygen vacancy(Ov)was considered as the electron-donating defect on reduced rutile TiO_(2)(r-TiO_(2−x))***,titanium adatoms(Tiad.),oxidized titanium islands(***),and acid hydroxyls(ObrH)also exist at the metal/support *** conducting density functional theory(DFT)calculations and ab initio molecular dynamics(AIMD)simulations,we compared r-TiO_(2−x)surfaces with Ov,Tiad.,***,and ObrH sites loaded with Au nanoparticles(NPs).The results showed the Au NPs were oxygen-phobic but titanium-philic,resulting in wetting of Ov and *** short contact with *** and *** Bader charges of Au NPs(QM)showed a good linear relationship with the ideal number of donating electrons(Ne)from the defective sites(QM=−KeNe+QM,S),demonstrating the intrinsic electron allocation at the *** Ov,Tiad.,and *** exhibited similar slopes(Ke),relatively steeper than that of *** means in the scope of Au NP charge state,the *** *** have a close electron-donating ability with Ov,but the ObrH donates relatively fewer *** linear relationship can be extended approximately to other *** higher the metal work function,the steeper the Ke for easier electron donation from defective *** stronger the metal oxygen affinity,the more positive the intercept(QM,S).That explains the easy generation of metallic or negative Pt and Au NPs on r-TiO_(2−x),but hard for Cu and Zn in *** provides theoretical guidance for regulating the charge of metal NPs over TiO_(2−x)supports.

关键词： metal-support interaction titanium oxide oxygen vacancy surface hydroxyl titanium adatom

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Dynamic Simulation on Surface Hydration and Dehydration of Monoclinic Zirconia

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Chinese Journal of Chemical Physics 2022年第4期35卷 629-638,I0038-I0055,I0149,I0150页

作者： guang-jie xia Yang-Gang Wang Department of Chemistry and guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055China

The commonly used oxide-supported metal catalysts are usually prepared in aqueous phase,which then often need to undergo calcination before ***,the surface hydration and dehydration of oxide supports are critical for the realistic modeling of supported metal *** this work,by ab initio molecular dynamics(AIMD)simulations,the initial anhydrous monoclinic ZrO_(2)(111)surfaces are evaluated within explicit solvents in aqueous phase at mild *** the simulations,all the two-fold-coordinated O sites will soon be protonated to form the acidic hydroxyls(HO_(L)),remaining the basic hydroxyls(HO^(∗))on *** basic hydroxyls(HO^(∗))can easily diffuse on surfaces via the active proton exchange with the undissociated adsorption water(H_(2)O^(∗)).Within the temperatures ranging from 273 K to 373 K,in aqueous phase a certain representative equilibrium hydrated m-ZrO_(2)(¯111)surface is obtained with the coverage(θ)of 0.75 on surface Zr ***,free energies on the stepwise surface water desorption are calculated by density functional theory to mimic the surface dehydration under the mild calcination temperatures lower than 800 *** obtaining the phase diagrams of surface dehydration,the representative partially hydrated m-ZrO_(2)(111)surfaces(0.25≤θ<0.75)at various calcination temperatures are *** hydrated m-ZrO_(2)(111)surfaces can be crucial and readily applied for more realistic modeling of ZrO_(2) catalysts and ZrO_(2)-supported metal catalysts.

关键词： ZrO_(2) Ab initio molecular dynamics Surface hydration Phase diagram Calcination

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Mechanistic insight into methanol electro‐oxidation catalyzed by PtCu alloy

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Chinese Journal of Catalysis 2022年第1期43卷 167-176页

作者： Wei Zhang guang‐jie xia Yang‐Gang Wang Department of Chemistry and guangdong Provincial Key Laboratory of Catalytic Chemistry Southern University of Science and TechnologyShenzhen 518055GuangdongChina College of Electrical Engineering Zhejiang University of Water Resources and Electronic PowerHangzhou 310018ZhejiangChina

In this work,we have performed density functional theory(DFT)calculations to investigate the methanol electro‐oxidation reaction(MOR)catalyzed by the Pt,PtCu alloy and *** complex reaction networks,including the intermediate dehydrogenation,water dissociation and anti‐poison reaction steps,are systematically investigated to explore the *** the standard condition of pH=0 and zero potential,for Cu,most dehydrogenation steps along the favorable pathway are endergonic,making it less active in *** the Pt and PtCu alloy,their dehydrogenation steps are mainly exergonic,but the formed CO intermediate binds too tightly on Pt,that can accumulate on active sites to poison the electro‐*** CO can be consumed by the thermodynamic reaction with OH*,which comes from water *** calculation shows alloying the Pt with Cu could not only reduce the free energy barrier for binding between CO*and OH*,but also assist the water dissociation to produce more OH*for that anti‐poison *** makes the PtCu alloy more active than the pure Pt electrode in *** results reveal the importance of anti‐poison reaction and water dissociation in MOR,which could be applied to the rational design of more active alloy electro‐catalysts in future.

关键词： Methanol electro-oxidation Density functional theory PtCu alloy Electrode Anti-poison catalyst

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Optimization and competition promotion of industrial structure in Blue Shandong Peninsula Economic Zone

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Ecological Economy 2010年第4期6卷 310-317页

作者： LI guang-jie YAN Pei-xia Institute of Economics Shandong Academy of Social Sciences Ji＇nan 250002 P. R. China

Blue economic zone is a typical regional economic mode,which is specially characterized by marine economy and has multiple economic types coexisting and interacting through integrating marine and land *** the continuous progress of science and technology,marine economy as a strategy to promote economic development is approved in many *** Blue Shandong Peninsula Economic Zone(BSPEZ) reflects the local demands of economic development,and its upgrading and enhancing competitiveness of the industrial structure is also of obvious significance for enhancement of the development of eastern China and the national marine *** paper thinks that the BSPEZ has many advantages,such as unique marine economy,growing high-tech industries,more and more mature industrial system,advancing technological innovation,and outstanding big enterprises,large projects and regional bright brands,but it is also facing problems of low industry cluster,similar industrial structure with each other,still weak technological *** we put forwards the basic approaches to upgrade and enhance the industrial structure:transforming and upgrading the traditional marine industries with advantages,accelerating the development of new marine industries and high-tech industries,integrating marine and land industry,and promoting the rational system arrangements.

关键词： Industrial structure Land and sea integration Blue Shandong Peninsula Economic Zone(BSPEZ)

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Single-element amorphous palladium nanoparticles formed via phase separation

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Nano Research 2022年第6期15卷 5575-5580页

作者： Dong Sheng He Yi Huang Benjamin D.Myers Dieter Isheim Xinyu Fan guang-jie xia Yunsheng Deng Lin Xie Shaobo Han Yang Qiu Yang-Gang Wang Junhua Luan Zengbao Jiao Li Huang Vinayak P.Dravid Jiaqing He Pico Center and Department of Physics Southern University of Science and TechnologyShenzhen 518055China Department of Materials Science and Engineering Northwestern UniversityEvanstonIL 60208USA Department of Chemistry and guangdong Provincial Key Laboratory of Catalytic Chemistry Southern University of Science and TechnologyShenzhen 518055China Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Department of Materials Science and Engineering City University of Hong KongHong KongChina Department of Mechanical Engineering The Hong Kong Polytechnic UniversityHong KongChina

Physically vitrifying amorphous single-element metal requires ultrahigh cooling rates,which are still unachievable for most of the closest-packed ***,we report a facile chemical synthetic strategy for single-element amorphous palladium nanoparticles with a purity of 99.35 at.%±0.23 at.%from palladium–silicon liquid ***-situ transmission electron microscopy directly detected the solidification of palladium and the separation of *** hydrogen absorption experiment showed that the amorphous palladium expanded little upon hydrogen uptake,exhibiting a great potential application for hydrogen *** results provide insight into the formation of amorphous metal at nanoscale.

关键词： Pd single-element metallic glass nanoparticle phase separation undercooling

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Association of stent thrombectomy and conventional treatment with neuroprotection, complications, anxiety, and depression in acute ischemic stroke patients

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World Journal of Psychiatry 2025年第1期15卷 72-82页

作者： Kai-jie Yang Jia-Jian Huang Cai-xia Xuan Department of Neurology Qinzhou Second People's HospitalQinzhou 535000Guangxi Zhuang Autonomous RegionChina

BACKGROUND Acute ischemic stroke(AIS)is an abrupt blood flow cessation to a specific brain region within a vascular zone,causing a subsequent decline in neurological *** thrombectomy is a recently established technique for treating *** provides the benefits of being a relatively simple and safe procedure,capable of partially enhancing a patient’s ***,some patients may experience endothelial damage and recurrent thrombosis,with clinical outcomes that are not always ***,the efficacy of this method remains *** To survey the association of stent thrombectomy vs standard treatment with neurological function protection,complications,and short-term prognosis in patients diagnosed with *** This study assigned 90 patients with AIS to the observation and control groups(n=45 patients)from December 2020 to December *** thrombectomy was conducted in the observation group,whereas routine treatment was provided to the control *** study assessed the therapeutic outcomes of two groups,including a comparison of their neurological function,living ability,anxiety and depression status,plaque area,serum inflammatory factors,serum Smur100βprotein,neuron-specific enolase(NSE),homocysteine(Hcy),and vascular endo-thelial ***,the incidence of complications was calculated and analyzed for each *** The total effective rate of treatment was 77.78%and 95.56%in the control and observation groups,*** 8 weeks of treatment,the scores on the National Institutes of Health Stroke Scale,Hamilton Anxiety Scale,and Hamilton Depression Scale decreased remarkably;the Barthel index increased remarkably,with better improvement effects of the scores in the observation group(P<0.05);total cholesterol,triglyceride,C-reactive protein,and plaque area lessened remarkably,with fewer patients in the observation group(P<0.05);S-100βprotein,NSE,and Hcy levels lessened remarkably,with fewer patients in

关键词： Stent thrombectomy Acute ischemic stroke Neurological function Complications Short-term prognosis

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Based on non-targeted metabolomics for differential components screening of Rosae Chinensis Flos and Rosae Rugosae Flos and their quality evaluation

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Traditional Medicine Research 2025年第2期10卷 1-15页

作者： Xu Liang Ni-Hui Zhang Zhi-Lai Zhan guang-Lu Chang Yan Gao xia Li Wen-Yuan Gao School of Pharmaceutical Science and Technology Faculty of MedicineTianjin UniversityTianjin 300193China State Key Laboratory for Quality Ensurance and Sustainable Use of Dao-di Herbs China Academy of Chinese Medical SciencesBeijing 100700China Key Laboratory of Modern Chinese Medicine Resources Research Enterprises Tianjin 300402China

Background:Rosa chinensis *** Rosa rugosa *** not only of ornamental value,but also edible flowers and the flower buds have been listed in the Chinese Pharmacopoeia as traditional *** two plants have some differences in efficacy,but the flower buds are easily confused for similar *** addition,large-scale cultivation of ornamental rose flowers may lead to a decrease in the effective components of medicinal ***,it is necessary to study the chemical composition and make quality evaluation of Rosae Chinensis Flos(Yueji)and Rosae Rugosae Flos(Meigui).Methods:In this study,40 batches of samples including Meigui and Yueji from different regions in China were collected to establish high-performance liquid chromatography ***,the fingerprints data was analyzed using principal component analysis,hierarchical cluster analysis,and partial least squares discriminant analysis analysis chemometrics to obtain information on intergroup differences,and non-targeted metabolomic techniques were applied to identify and compare chemical compositions of samples which were chosen from groups with large *** compounds were screened by orthogonal partial least-squares discriminant analysis and S-plot,and finally multi-component quantification was performed to comprehensively evaluate the quality of Yueji and ***:The similarity between the fingerprints of 40 batches roses and the reference print R was 0.73 to 0.93,indicating that there were similarities and differences between the *** principal component analysis and hierarchical cluster analysis of fingerprints data,the samples from different origins and varieties were intuitively divided into four *** least-squares discriminant analysis analysis showed that Meigui and Yueji cluster into two categories and the model was reliable.A total of 89 compounds were identified by high resolution mass spectrometry,mainly were flavonoids and flavon

关键词： Rosa chinensis Jacq. Rosa rugosa Thunb. metabolomics chemometrics multiple component quantification quality evaluation

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Unraveling the mechanism of action of Shangxia Liangji formula for treating insomnia:a metabolomics and network pharmacology approach

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Traditional Medicine Research 2025年第2期10卷 16-29页

作者： xia-jie Quan Hao Liang Yong-Hong Tang Li Jiang Xiong-Ying Ji Feng-Ying Zhang Ping Zhang Bo Ouyang Department of Information The Affiliated Nanhua HospitalHengyang Medical SchoolUniversity of South ChinaHengyang 421002China Department of Neurology The Affiliated Nanhua HospitalHengyang Medical SchoolUniversity of South ChinaHengyang 421002China Department of Gastroscopy The Affiliated Nanhua HospitalHengyang Medical SchoolUniversity of South ChinaHengyang 421002China Department of Traditional Chinese Medicine The Affiliated Nanhua HospitalHengyang Medical SchoolUniversity of South ChinaHengyang 421002China

Background:Insomnia is a prevalent clinical condition and Shangxia Liangji formula(SXLJF)is a well-established method of ***,the specific mechanism of action of SXLJF remains ***:The mouse model of insomnia was established by intraperitoneal injection of ***-two mice were randomly divided into a negative control group,model group,SXLJF group(18.72 g/kg/day),and positive control group(diazepam,2 mg/kg)and treated with the corresponding drugs for 7 consecutive *** open field test and pentobarbital-induced sleeping test were ***-MS-based untargeted metabolomics and network pharmacology were applied to explore the potential targets of SXLJF for treating ***,key targets were validated using ***:Behavioral tests demonstrated that SXLJF reduced the total distance,average velocity,central distance,and sleep latency,and prolonged sleep *** and network pharmacology revealed potential targets,signaling pathways,metabolic pathways,and metabolites associated with the anti-insomnia effects of ***,tyrosine hydroxylase(TH)and tyrosine metabolism emerged as crucial metabolic pathways and targets,***-qPCR results supported the role of TH in the mechanism of SXLJF in treating ***:In conclusion,TH and tyrosine metabolism may represent significant targets and pathways for SXLJF in treating insomnia.

关键词： Shangxia Liangji formula insomnia metabolomics network pharmacology tyrosine hydroxylase tyrosine metabolism

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miRNA-21-5p is an important contributor to the promotion of injured peripheral nerve regeneration using hypoxia-pretreated bone marrow-derived neural crest cells

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Neural Regeneration Research 2025年第1期20卷 277-290页

作者： Meng Cong Jing-Jing Hu Yan Yu xiao-Li Li xiao-Ting Sun Li-Ting Wang xia Wu Ling-jie Zhu xiao-Jia Yang Qian-Ru He Fei Ding Hai-Yan Shi School of Medicine Nantong UniversityNantongJiangsu ProvinceChina Key Laboratory of Neuroregeneration of Jiangsu and Ministry of Education and Coinnovation Center of Neuroregeneration Nantong UniversityNantongJiangsu ProvinceChina Department of Physiology Jiangsu Health Vocational CollegeNanjingJiangsu ProvinceChina Department of Pathology Affiliated Hospital of Nantong UniversityNantongJiangsu ProvinceChina Jiangsu Clinical Medicine Center of Tissue Engineering and Nerve Injury Repair Affiliated Hospital of Nantong UniversityNantongJiangsu ProvinceChina

Our previous study found that rat bone marrow–derived neural crest cells(acting as Schwann cell progenitors)have the potential to promote long-distance nerve ***-based therapy can enhance peripheral nerve repair and regeneration through paracrine bioactive factors and intercellular ***,the complex contributions of various types of soluble cytokines and extracellular vesicle cargos to the secretome remain *** investigate the role of the secretome and extracellular vesicles in repairing damaged peripheral nerves,we collected conditioned culture medium from hypoxia-pretreated neural crest cells,and found that it significantly promoted the repair of sensory neurons damaged by oxygen-glucose *** mRNA expression of trophic factors was highly expressed in hypoxia-pretreated neural crest *** performed RNA sequencing and bioinformatics analysis and found that miR-21-5p was enriched in hypoxia-pretreated extracellular vesicles of neural crest ***,to further clarify the role of hypoxia-pretreated neural crest cell extracellular vesicles rich in miR-21-5p in axonal growth and regeneration of sensory neurons,we used a microfluidic axonal dissociation model of sensory neurons in vitro,and found that hypoxia-pretreated neural crest cell extracellular vesicles promoted axonal growth and regeneration of sensory neurons,which was greatly dependent on loaded ***,we constructed a miR-21-5p-loaded neural conduit to repair the sciatic nerve defect in rats and found that the motor and sensory functions of injured rat hind limb,as well as muscle tissue morphology of the hind limbs,were obviously *** findings suggest that hypoxia-pretreated neural crest extracellular vesicles are natural nanoparticles rich in ***-21-5p is one of the main contributors to promoting nerve regeneration by the neural crest cell *** helps to explain the mechanism of action of the secretome and e

关键词： axotomy cell-free therapy conditioned medium extracellular vesicles hypoxic preconditioning microRNA oxygen-glucose deprivation peripheral nerve injury Schwann cell precursors

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