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The role of average atomic volume in predicting negative thermal expansion:The case of REFe(CN)_(6)

Science China Materials 2022年第2期65卷 553-557页

作者： Qilong Gao Qiang Sun Alessandro Venier Andrea Sanson Qingzhen Huang Yu Jia Erjun liang Jun Chen Key Laboratory of Materials Physics of Ministry of Education and School of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450052China Beijing Advanced Innovation Center for Materials Genome Engineering School of Mathematics and PhysicsDepartment of Physical ChemistryUniversity of Science and Technology BeijingBeijing 100083China Department of Physics and Astronomy University of PadovaPadova I-35131Italy NIST Center for Neutron Research National Institute of Standards and TechnologyGaithersburg MD20899-6102United States Key Laboratory of Special Functional Materials of Ministry of Education of China and School of Materials Science and EngineeringHenan UniversityKaifeng 475004China

Negative thermal expansion(NTE),as an abnormal physical behavior,has been followed by scientists’attention over the past 30 years,due to its fascinating physical mechanisms and the prospect of high-precision thermal expansion control[1-5].Although some NTE materials(alloys[6],cyanides[7],fluorides[8-10],nitrides[11],oxides[12,13],MOFs[14-16],etc.)have been found,their number and variety are still very small,limiting their *** and designing new NTE materials is an important and challenging topic for the development of the field of *** have been continually reviewing and summarizing obtained results to look to the future of NTE[17-23].

关键词：原子晶格负热膨胀第一性原理计算热振动振动模式低频声定性预测

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Theoretical insights into the role of defects in the optimization of the electrochemical capacitance of graphene

Energy Materials and Devices

引用

Energy Materials and Devices 2024年第3期2卷 81-96页

作者： Alex Aziz Wei Yu Rui Tang Rachel Crespo-Otero Devis Di Tommaso Hirotomo Nishihara Manchester Metropolitan University Department of Natural SciencesManchester M15GDUnited Kindom Advanced institute for Materials Research(WPI-AIMR) Tohoku UniversitySendai 980-8577Japan College of Materials Science and Engineering Hunan Joint International Laboratory of Advanced Materials and Technology for Clean EnergyHunan Province Key Laboratory for Advanced Carbon Materials and Applied TechnologyHunan UniversityChangsha 410082China Department of Chemistry University College LondonLondon WC1H 0AJUnited Kindom Department of Chemistry School of Physical and Chemical SciencesQueen Mary University of LondonLondon E14NSUnited Kindom institute of Multidisciplinary Research for Advanced Materials Tohoku UniversitySendai 980-8577Japan

Graphene-based frameworks suffer from a low quantum capacitance due to graphene’s Dirac point at the Fermi *** theoretical study investigated the effect structural defects,nitrogen and boron doping,and surface epoxy/hydroxy groups have on the electronic structure and capacitance of *** functional theory calculations reveal that the lowest energy configurations for nitrogen or boron substitutional doping occur when the dopant atoms are *** elucidates why the magnetic transition for nitrogen doping is experimentally only observed at higher doping *** also highlight that the lowest energy configuration for a single vacancy defect is *** density functional theory calculations show that the fixed band approximation becomes increasingly inaccurate for electrolytes with lower dielectric *** introduction of structural defects rather than nitrogen or boron substitutional doping,or the introduction of adatoms leads to the largest increase in density of states and capacitance around graphene’s Dirac ***,the presence of adatoms or substitutional doping leads to a larger shift of the potential of zero charge away from graphene’s Dirac point.

关键词： implicit solvent models electrical double layer joint density functional theory graphene based supercapacitors quantum capacitance

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