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科研机构

北京航空航天大学 [8]

大连理工大学 [4]

西安交通大学 [2]

山东大学 [2]

上海硅酸盐研究所 [2]

宁波材料技术与工程研... [1]

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期刊论文 [21]

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2019 [21]

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发表日期：2019

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	Lattice dynamics of thermoelectric palladium sulfide 期刊论文 JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 798, 页码: 484 作者: Chen, Liu-Cheng; Peng, Qing; Yu, Hao; Pang, Hong-Jie; Jiang, Bin-Bin 收藏 \| 浏览/下载：56/0 \| 提交时间：2019/12/26 Palladium sulfide X-ray diffraction Raman spectra Ab initio calculations
	Understanding the thermodynamic properties of 20% CeO2 stabilized ZrO2 coatings with atomistic modeling and simulations 期刊论文 MATERIALS RESEARCH EXPRESS, 2019, 卷号: 6, 期号: 7 作者: Gul, Sahar Ramin; Khan, Matiullah; Zeng, Yi; Wu, Bo 收藏 \| 浏览/下载：43/0 \| 提交时间：2019/12/26 20% CeO2 stabilized ZrO2 ab-initio calculations thermal conductivity thermal barrier coatings
	Ab initio calculation for isomerization reaction kinetics of nitrobenzene isomers 期刊论文 Chemical Physics Letters, 2019, 卷号: 715, 页码: 244-251 作者: Gao, Zhongquan; Yang, Meng; Tang, Chenglong; Yang, Feiyu; Fan, Xiangshan 收藏 \| 浏览/下载：14/0 \| 提交时间：2019/11/19 Ab initio calculations Activation energies (Ea) Arrhenius equation Branching ratio Decomposition reaction Isomerization reaction Low temperatures Transition state
	Towards a kinetic understanding of the NOx sensitization effect on unsaturation hydrocarbons: A case study of ethylene/nitrogen dioxide mixtures 期刊论文 Proceedings of the Combustion Institute, 2019, 卷号: 37, 页码: 719-726 作者: Deng, Fuquan; Zhang, Yingjia; Sun, Wuchuan; Huang, Wenlin; Zhao, Qian 收藏 \| 浏览/下载：32/0 \| 提交时间：2019/11/19 Ab initio calculations Auto-ignition Detailed kinetic mechanisms Ignition delay time Kinetic analysis Nitrogen dioxides Temperature and pressures Unsaturated hydrocarbons
	Atomic-level insight into the mechanism of 0D/2D black phosphorus quantum dot/graphitic carbon nitride (BPQD/GCN) metal-free heterojunction for photocatalysis 期刊论文 Applied Surface Science, 2019, 卷号: 463, 页码: 1148-1153 作者: Kong, Zhouzhou; Chen, Xingzhu; Ong, Wee-Jun; Zhao, Xiujian; Li, Neng 收藏 \| 浏览/下载：2/0 \| 提交时间：2019/12/04 Ab initio calculations Black phosphorus quantum dot Charge carrier separation Graphitic carbon nitride Heterojunction photocatalysis vdW-heterojunction
	Two-dimensional spin-valley-coupled Dirac semimetals in functionalized SbAs monolayers 期刊论文 MATERIALS HORIZONS, 2019, 卷号: 6, 页码: 781-787 作者: Liu, Zhifeng; Feng, Wangxiang; Xin, Hongli; Gao, Yinlu 收藏 \| 浏览/下载：42/0 \| 提交时间：2019/12/02 Antimony compounds Calculations Landforms Monolayers Quantum theory Topology, Ab initio calculations Functionalized Graphene likes Inversion symmetry Spin hall conductivity Spin splittings Spin-orbit couplings Topological analysis, Spin Hall effect
	Evolution of atomic structures of Sn-N, and Sn-N(-), and SnNCl- clusters (N=4-20): Insight from ab initio calculations 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 150, 页码: 174304 作者: Wu, Di; Du, Qiuying; Wu, Xue; Shi, Ruili; Sai, Linwei 收藏 \| 浏览/下载：35/0 \| 提交时间：2019/12/02 Atoms Binding energy Calculations Chlorine Chlorine compounds Density functional theory Electronic properties Genetic algorithms Ionization potential Isomers Photoelectron spectroscopy Photoelectrons Photons Tin compounds, Ab initio calculations Detachment energy Energy isomers Equilibrium structures Low energy structures Photoelectron spectrum Structural frameworks Vertical detachment energies, Nitrogen compounds
	Silicon Nanocages for Selective Carbon Dioxide Conversion under Visible Light 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 卷号: 123, 页码: 9973-9980 作者: Zhou, Si; Yang, Xiaowei; Pei, Wei; Zhao, Jijun; Du, Aijun 收藏 \| 浏览/下载：113/0 \| 提交时间：2019/12/02 Artificial photosynthesis Calculations Carbon dioxide Carbon monoxide Catalyst activity Charge transfer Electronic structure Hydrogenation Nanocatalysts Orbits, Ab initio calculations Anthropogenic carbon Carbon dioxide conversions Coordination number Efficient catalysts Renewable energy applications Structure activity correlations Value-added chemicals, Silicon compounds
	Deformation induced new pathways in silicon 期刊论文 NANOSCALE, 2019, 卷号: 11, 页码: 9862-9868 作者: Zhang, Zhenyu; Cui, Junfeng; Chang, Keke; Liu, Dongdong; Chen, Guoxin 收藏 \| 浏览/下载：17/0 \| 提交时间：2019/12/02 Calculations Deformation Electronics industry Nanoindentation Nanostructures Potential energy Transmission electron microscopy, Ab initio calculations Abrasive machining Average force Average potential Dynamic nanoindentation High performance devices Nanomechanical tests Transition mechanism, Silicon compounds

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