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Mechanistic Investigation of the Methanol Steam Reforming on PdZn Alloy Model Obtained from Kinetic Monte Carlo Simulations:DFT Study of the Influence of the Water

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Mechanistic Investigation of the Methanol Steam Reforming on...

Fluorine-containing drugs approved by the FDA in 2019

中国化学会第30届学术年会-第十五分会：表界面结构调控...

作者： Feng Cheng Zhao-Xu Chen institute.of Theoretical and Computational chemistry School of Chemistry and Chemical EngineeringKey Laboratory of Mesoscopic Chemistry of MOE Nanjing University

1:1 PdZn alloy catalyzes methanol steam reforming(MSR) to CO *** DFT studies show that water and methanol absorb weakly on the ideal Pd Zn(111),but are hard to dehydrogenate,inconsistent with the *** almost all the theoretical studies of MSR are performed on the ideal Pd Zn(111).Recently we demonstrate that the kinetic Monte Carlo(KMC) derived 1:1 Pd Zn model possessing the characteristic three-fold hollow site formed by Zn,binds strongly to water and methanol and their dehydrogenation barriers are notably reduced,indicating that the model is more reasnonable for studying MSR than the ideal *** present DFT studies of the mechanism on the KMC *** show that water dissociation and methanol dehydrogenation is *** not only stabilizes the key reactants like water and methanol but also shows remarkable influence on the reaction *** explicit inclusion of water in models is suggested.

关键词： Methanol Steam Reforming kinetic Monte Carlo Density Functional Theory PdZn alloy

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Chinese chemical Letters 2020年第9期31卷 2401-2413页

作者： Haibo Mei Attila Mario Remete Yupiao Zou Hiroki Moriwaki Santos Fustero Lorand Kiss Vadim ASoloshonok Jianlin Han Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources College of Chemical EngineeringNanjing Forestry UniversityNanjing 210037China university of Szeged Institute of Pharmaceutical Chemistry6720 SzegedEotvos u.6Hungary Hamari chemicals Ltd. 1-4-29 KunijimaHigashi-Yodogawa-kuOsaka 533-0024Japan Departamento de Quimica Organica Universidad de Valencia46100 BurjassotValenciaSpain Department of Organic chemistry 1 Faculty of ChemistryUniversity of the Basque Country UPV/EHUPaseo Manuel Lardizabal 320018 San SebastianSpain IKERBASQUE Basque Foundation for Science.Maria Diaz de Haro 3Plaza Bizkaia48013 BilbaoSpain

Eleven new fluorine-containing FDA-approved drugs have been profiled and details of their discovery and preparation are *** areas include schizophrenia,migraine,multiple sclerosis,insomnia,rheumatoid arthritis,anti-tuberculosis,breast cancer,lymphoma kinase inhibitor,serotonin receptor *** pharmaceuticals feature four examples of aromatic fluorine,three aromatic CF3 group,three aliphatic CF3 and one compound with aromatic CF3O ***,among the new compounds,six are chiral and seven are derived from tailor-made amino acids.

关键词： Fluorine Pharmaceuticals Synthesis Medicinal chemistry Marketed medicinal drugs

The role of earthquake-induced landslides in erosion and weathering from active mountain ranges:Progress and perspectives

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Science china Earth Sciences 2021年第12期64卷 2069-2082页

作者： Zhangdong JIN Robert G.HILTON AJoshua WEST Gen K.LI Fei ZHANG Jin WANG Gaojun LI Xuanmei FAN Meng-Long HSIEH State Key Laboratory of Loess and Quaternary Geology Institute of Earth EnvironmentChinese Academy of SciencesXi’an710061China institute.of Global Environmental Change Xi’an Jiaotong UniversityXi’an710049China Department of Geography Durham UniversityDurhamDH13LEUK Department of Earth Sciences University of Southern CaliforniaLos AngelesCA90089USA Division of Geological and Planetary Sciences California Institute of TechnologyPasadenaCA91125USA School of Land engineering Chang’an UniversityXi’an710054China Department of Earth and Planetary Sciences Nanjing UniversityNanjing210023China State Key Laboratory of Geohazard Prevention and Geoenvironment Protection Chengdu University of TechnologyChengdu610059China Department of Earth and Environmental Sciences Taiwan Chung Cheng UniversityChiayi600China

Earthquakes play a fundamental role in the evolution of Earth’s topography through co-seismic uplift and subsidence,as well as erosion through widespread landslides induced by ground ***-induced landslides can result in exceptional increases in the transfer of mass from landscapes,supplying sediment to rivers where impacts can last for decades or *** can also erode vegetation and soils,in addition to exposing freshly ground rock mass,which can both result in regionally significant carbon *** work has sought to quantify the fluxes,rates,and temporal patterns of the impacts on earth surface processes generated by these tectonic *** this review,we focus on the impacts of earthquake-induced landslides on erosion and sediment flux,river water chemistry,and carbon export through the lens of the well-studied 2008 Wenchuan *** then discuss these themes in the context of works from the 1999 Taiwan Chi-Chi earthquake,2015 Nepalese Gorkha earthquake,and New Zealand historical earthquakes,altogether highlighting an important role of earthquake-induced landslides in erosion and weathering along tectonically active mountain *** suggest that more monitoring,geochemical tracing,paleo-records,and/or modelling studies are needed to compare the processes and fluxes of catchment erosion and weathering before and after earthquake events,which will help to deepen our understanding not only of the impacts of earthquake-induced landslides on earth surface processes,but also the linkage among high magnitude events,continental erosion and weathering,and the long-term global carbon cycle.

关键词： Earthquake Erosion chemical weathering The carbon cycle Tectonically active mountain ranges

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二维材料最新研究进展

物理化学学报 2021年第12期37卷 1-151页

作者：常诚陈伟陈也陈永华陈雨丁峰樊春海范红金范战西龚成宫勇吉何其远洪勋胡晟胡伟达黄维黄元季威李德慧李连忠李强林立凌崇益刘鸣华刘楠刘庄 Kian Ping Loh 马建民缪峰彭海琳邵明飞宋礼苏邵孙硕谭超良唐智勇王定胜王欢王金兰王欣王欣然 Andrew T.S.Wee 魏钟鸣吴宇恩吴忠帅熊杰熊启华徐伟高尹鹏曾海波曾志远翟天佑张晗张辉张其春张铁锐张翔赵立东赵美廷赵伟杰赵运宣周凯歌周兴周喻朱宏伟张华刘忠范 institute.of Science and Technology Austria Am Campus 13400 KlosterneuburgAustria Department of chemistry National University of Singapore3 Science Drive 3117543Singapore Department of chemistry The Chinese University of Hong KongShatinNew TerritoriesHong KongChina Key Laboratory of Flexible Electronics and institute.of Advanced Materials Nanjing Tech UniversityNanjing 211816China School of Life Sciences Shanghai UniversityShanghai 200444China Centre for Multidimensional Carbon Materials Institute for Basic ScienceUlsan 44919Korea School of chemistry and chemical engineering Shanghai Jiao Tong UniversityShanghai 200240China School of Physical and Mathematical Sciences Nanyang Technological UniversitySingapore 637371Singapore Department of chemistry City University of Hong KongKowloonHong KongChina Department of Electrical and Computer engineering and Quantum Technology Center University of MarylandCollege ParkMaryland 20742USA School of Materials Science and engineering Beihang UniversityBeijing 100191China Department of Materials Science and engineering City University of Hong KongKowloonHong KongChina Center of Advanced Nanocatalysis(CAN) Hefei National Laboratory for Physical Sciences at the MicroscaleDepartment of Applied ChemistryUniversity of Science and Technology of ChinaHefei 230026China College of chemistry and chemical engineering State Key Laboratory of Physical Chemistry of Solid SurfacesCollaborative Innovation Center of Chemistry for Energy Materials(iChEM)Xiamen UniversityXiamen361005Fujian ProvinceChina State Key Laboratory of Infrared Physics Shanghai Institute of Technical PhysicsChinese Academy of SciencesShanghai 200083China Advanced Research institute.of Multidisciplinary Science Beijing Institute of TechnologyBeijing100081China Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices Department of PhysicsRenmin University of ChinaBeijing 100872China School of Optical and Electronic Information Wuhan National Laboratory

Research on two-dimensional(2D) materials has been explosively increasing in last seventeen years in varying subjects including condensed matter physics, electronic engineering, materials science, and chemistry since the mechanical exfoliation of graphene in 2004. Starting from graphene, 2D materials now have become a big family with numerous members and diverse categories. The unique structural features and physicochemical properties of 2D materials make them one class of the most appealing candidates for a wide range of potential applications. In particular, we have seen some major breakthroughs made in the field of 2D materials in last five years not only in developing novel synthetic methods and exploring new structures/properties but also in identifying innovative applications and pushing forward commercialisation. In this review, we provide a critical summary on the recent progress made in the field of 2D materials with a particular focus on last five years. After a brief backgroundintroduction, we first discuss the major synthetic methods for 2D materials, including the mechanical exfoliation, liquid exfoliation, vapor phase deposition, and wet-chemical synthesis as well as phase engineering of 2D materials belonging to the field of phase engineering of nanomaterials(PEN). We then introduce the superconducting/optical/magnetic properties and chirality of 2D materials along with newly emerging magic angle 2D superlattices. Following that, the promising applications of 2D materials in electronics, optoelectronics, catalysis, energy storage, solar cells, biomedicine, sensors, environments, etc. are described sequentially. Thereafter, we present the theoretic calculations and simulations of 2D materials. Finally, after concluding the current progress, we provide some personal discussions on the existing challenges and future outlooks in this rapidly developing field.

关键词： Two-dimensional materials Transition metal dichalcogenides Phase engineering of nanomaterials Electronics Optoelectronics Catalysis Energy storage and conversion

Developing More Effective Enhanced Biochar Fertilisers for Improvement of Pepper Yield and Quality

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Pedosphere 2015年第5期25卷 703-712页

作者： YAO Chunxue Stephen JOSEPH LI Lianqing PAN Genxing Yun LIN Paul MUNROE Ben PACE Sarasadat TAHERYMOOSAVI Lukas VAN ZWIETEN Torsten THOMAS Shaun NIELSEN Jun YE Scott DONNE institute.of Resources Ecosystem and Environment of Agriculture Nanjing Agricultural University Discipline of chemistry University of Newcastle School of Materials Science and engineering University of New South Wales New South Wales Department of Primary Industries School of Biotechnology and Biomolecular Sciences & Centre for Marine Bio-Innovation University of New South Wales

Utilization of biochar at high application rates can increase soil C and crop yields, decrease greenhouse gas emissions and reduce nutrient run-off from soils. However, the high application rate of 10 t ha-1may not return a profit to the farmer due to the high cost of biochar. In this study biochar was modified through pre-treating the biomass and post-treating with phosphoric acid, minerals and different chemical fertilisers to study the effects of two new enhanced biochar fertilisers on the yield and quality of green pepper in a field experiment with 5 fertilisation treatments and 3 replications. The two new biochar fertilisers significantly(P chemical fertiliser(9.72 t ha-1). The biochar fertiliser treatments improved the vitamin C content of green pepper from 236.99 to 278.28 mg kg-1, and also significantly(P chemical fertiliser. This study indicated that, compared to the use of conventional chemical fertiliser, all of the biochar fertiliser treatments could significantly improve the yield and quality of green pepper.

关键词：作物产量生物肥料辣椒质量土壤养分流失温室气体排放量开发常规化肥

Growth and properties of wide spectral white light emitting diodes

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Chinese Physics B 2011年第11期20卷 414-416页

作者：谢自力张荣傅德颐刘斌修向前华雪梅赵红陈鹏韩平施毅郑有炓 School of Electronics and engineering Provincial Key Laboratory of Advanced Photonic and Electronic MaterialsNanjing University

Wide spectral white light emitting diodes have been designed and grown on a sapphire substrate by using a metal-organic chemical vapor deposition system. Three quantum wells with blue-light-emitting, green-light-emitting and red-light-emitting structures were grown according to the design. The surface morphology of the film was observed by using atomic force microscopy. The films were characterized by their photoluminescence measurements. X-ray diffraction t9/2/9 scan spectroscopy was carried out on the multi-quantum wells. The secondary fringes of the symmetric ω/2θ X-ray diffraction scan peaks indicate that the thicknesses and the alloy compositions of the individual quantum wells are repeatable throughout the active region. The room temperature photoluminescence spectra of the structures indicate that the white light emission of the multi-quantum wells is obtained. The light spectrum covers 400 700 nm, which is almost the whole visible light spectrum.

关键词： metal-organic chemical vapor deposition GaN/InGaN multi-quantum wells group Ⅲ-Ⅴsemiconductor, wide spectral white light

Effects of V/III ratio on the growth of a-plane GaN films

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Chinese Physics B 2011年第10期20卷 368-372页

作者：谢自力李弋刘斌张荣修向前陈鹏郑有炓 Key Laboratory of Advanced Photonic and Electronic Materials School of Electronics Science and Engineering Nanjing University

The non-polar a-plane GaN is grown on an r-plane sapphire substrate directly without a buffer layer by metal- organic chemical vapour deposition and the effects of V/III ratio growth conditions are investigated. Atomic force microscopy results show that triangular pits are formed at a relatively high V/III ratio, while a relatively low V/III ratio can enhance the lateral growth rate along the c-axis direction. The higher V/III ratio leads to a high density of pits in comparison with the lower V/III ratio. The surface morphology is improved greatly by using a low V/III ratio of 500 and the roughness mean square of the surface is only 3.9 nm. The high resolution X-ray diffraction characterized crystal structural results show that the rocking curve full width at half maximum along the m axis decreases from 0.757° to 0.720°, while along the c axis increases from 0.220° to 0.251° with the V/III increasing from 500 μmol/min to 2000 μmol/min, which indicates that a relatively low V/III ratio is conducible to the c-axis growth of a-plane GaN.

关键词： V/III ratio a-plane GaN non-polar metal-organic chemical vapour deposition

Impacts of meteorological parameters and emissions on decadal,interannual, and seasonal variations of atmospheric black carbon in the Tibetan Plateau

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Advances in Climate Change Research 2016年第3期7卷 123-131页

作者： MAO Yu-Hao LIAO Hong State Key Laboratory of Atmospheric Boundary Layer Physics and Atmospheric chemistry (LAPC) Institute of Atmospheric Physics Chinese Academy of Sciences School of Environmental Science and engineering Nanjing University of Information Science and Technology

We quanti?ed the impacts of variations in meteorological parameters and emissions on decadal, interannual, and seasonal variations of atmospheric black carbon(BC) in the Tibetan Plateau for 1980-2010 using a global 3-dimensional chemical transport model driven by the Modern Era Retrospective-analysis for Research and Applications(MERRA) meteorological ?elds. From 1980 to 2010, simulated surface BC concentrations and all-sky direct radiative forcing at the top of the atmosphere due to atmospheric BC increased by 0.15 μg m^(-3)(63%) and by 0.23 W m^(-2)(62%), respectively, averaged over the Tibetan Plateau(75-105°E, 25-40°N). Simulated annual mean surface BC concentrations were in the range of 0.24-0.40 μg m^(-3) averaged over the plateau for 1980-2010, with the decadal trends of 0.13 μg m^(-3)per decade in the 1980 s and 0.08 in the 2000 s. The interannual variations were -5.4% to 7.0% for deviation from the mean, 0.0062 μg m^(-3) for mean absolute deviation, and 2.5% for absolute percent departure from the mean. Model sensitivity simulations indicated that the decadal trends of surface BC concentrations were mainly driven by changes in emissions, while the interannual variations were dependent on variations of both meteorological parameters and emissions. Meteorological parameters played a crucial role in driving the interannual variations of BC especially in the monsoon season.

关键词： Black carbon Tibetan Plateau Interannual variations South Asian summer monsoon

Surface morphology and composition studies in InGaN/GaN film grown by MOCVD

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Journal of Semiconductors 2011年第8期32卷 14-17页

作者：陶涛张曌刘炼苏辉谢自力张荣刘斌修向前李毅韩平施毅郑有炓 Key Laboratory of Advanced Photonic and Electronic Materials School of Electronics Science and EngineeringNanjing University

InGaN films were deposited on（0001） sapphire substrates with GaN buffer layers under different growth temperatures by metalorganic chemical vapor *** In-composition of InGaN film was approximately controlled by changing the growth *** connection between the growth temperature,In content,surface morphology and defect formation was obtained by X-ray diffraction,scanning electron microscopy（SEM） and atomic force microscopy（AFM）.Meanwhile,by comparing the SEM and AFM surface morphology images,we proposed several models of three different defects and discussed the mechanism of *** prominent effect of higher growth temperature on the quality of the InGaN films and defect control were found by studying InGaN films at various growth temperatures.

关键词： InGaN film MOCVD surface morphology V-defects