Search Results - "CHUANYUN XIAO"

Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200 by Xu, Genjian, Meng, Zhaoshun, Guo, Xiaojian, Zhu, Hongwei, Deng, Kaiming, Xiao, Chuanyun, Liu, Yuzhen

“…[Display omitted] •The ability of CO2 capture of MOF-n is enhanced by C60 impregnating.•There is a significant improvement in the selectivity of CO2 by C60…”
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Half-Metallicity in Organic Single Porous Sheets by Kan, Erjun, Hu, Wei, Xiao, Chuanyun, Lu, Ruifeng, Deng, Kaiming, Yang, Jinlong, Su, Haibin

“…The unprecedented applications of two-dimensional (2D) atomic sheets in spintronics are formidably hindered by the lack of ordered spin structures. Here we…”
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Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride by Kan, Erjun, Ren, Hao, Wu, Fang, Li, Zhenyu, Lu, Ruifeng, Xiao, Chuanyun, Deng, Kaiming, Yang, Jinlong

“…The electronic properties of a graphene–boron nitride (G/BN) bilayer have been carefully investigated by first-principles calculations. We find that the energy…”
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Mechanical, Electronic, and Magnetic Properties of NiX2 (X = Cl, Br, I) Layers by Lu, Min, Yao, Qiushi, Xiao, Chuanyun, Huang, Chengxi, Kan, Erjun

“…Since the recent experimental discovery of the CrI3 and CrGeTe3 monolayers, van der Waals (vdW) layered transition metal compounds have been recognized as…”
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Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene by Lu, Ruifeng, Rao, Dewei, Lu, Zelin, Qian, Jinchao, Li, Feng, Wu, Haiping, Wang, Yaqi, Xiao, Chuanyun, Deng, Kaiming, Kan, Erjun, Deng, Weiqiao

“…By density functional theory calculations, we demonstrate that the high selectivity for H2 permeability relative to CH4, CO, and CO2 could be fine adjusted by…”
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Catenated metal-organic frameworks: Promising hydrogen purification materials and high hydrogen storage medium with further lithium doping by Meng, Zhaoshun, Lu, Ruifeng, Rao, Dewei, Kan, Erjun, Xiao, Chuanyun, Deng, Kaiming

“…Based on the first-principles derived force fields and grand canonical Monte Carlo simulations, we find that the catenated metal-organic frameworks outperform…”
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Electronic properties and hydrogen storage application of designed porous nanotubes from a polyphenylene network by Rao, Dewei, Lu, Ruifeng, Meng, Zhaoshun, Wang, Yunhui, Lu, Zelin, Liu, Yuzhen, Chen, Xuan, Kan, Erjun, Xiao, Chuanyun, Deng, Kaiming, Wu, Haiping

“…Based on a polyphenylene network, a series of porous graphene nanotubes (PGNTs) are created and optimised via density functional theory calculations. The…”
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The effect of biaxial mechanical strain on the physical properties of double perovskite Sr2FeMoO6: A theoretical study by Lu, Ruifeng, Wu, Haiping, Qian, Yan, Kan, Erjun, Liu, Yuzhen, Tan, Weishi, Xiao, Chuanyun, Deng, Kaiming

“…Using the density-functional theory, the effect of biaxial mechanical strain on the electronic and magnetic properties of double perovskite oxide Sr2FeMoO6 has…”
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The effect of oxygen vacancy on the half-metallic nature of double perovskite Sr2FeMoO6: A theoretical study by Wu, Haiping, Ma, Yanming, Qian, Yan, Kan, Erjun, Lu, Ruifeng, Liu, Yuzhen, Tan, Weishi, Xiao, Chuanyun, Deng, Kaiming

“…The effect of oxygen vacancy on the half-metallic characteristic of perovskite oxide Sr2FeMoO6 has been investigated using density-functional calculations. The…”
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Geometric and Electronic Structures as well as Thermodynamic Stability of Hexyl-Modified Silicon Nanosheet by Li, Feng, Lu, Ruifeng, Yao, Qiushi, Kan, Erjun, Liu, Yuzhen, Wu, Haiping, Yuan, Yongbo, Xiao, Chuanyun, Deng, Kaiming

“…The successful synthesis and outstanding properties of graphene have promoted strong interest in studying hypothetical graphene-like silicon sheet (silicene)…”
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A theoretical investigation of the special properties of SrFe1―xCoxO3 by Wu, Haiping, Tan, Weishi, Xiao, Chuanyun, Huang, Decai, Deng, Kaiming, Qian, Yan

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Theoretical search for half-metallic material: YMnS3 by HAIPING WU, RUIFENG LU, WEISHI TAN, CHUANYUN XIAO, KAIMING DENG, YAN QIAN

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Tuning the physical properties of antiferromagnetic perovskite oxide NiCrO3 by high-pressure from density-functional calculations by Qian, Yan, Wu, Haiping, Liu, Yuzhen, Lu, Jian, Lu, Ruifeng, Tan, Weishi, Deng, Kaiming, Xiao, Chuanyun, Lu, Gang

“…The effect of high-pressure on the electronic and magnetic properties in perovskite oxide NiCrO3 is explored by using density-functional calculations. The…”
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Origin of the intriguing physical properties in A-site-ordered LaCu3Fe4O12 double perovskite by Wu, Haiping, Qian, Yan, Tan, Weishi, Xiao, Chuanyun, Deng, Kaiming, Lu, Ruifeng

“…Our density functional theory calculations show that the origin of the stability of the Cu3+ oxide, LaCu3Fe4O12, is the strong hybridization interaction…”
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Computational Screening of Single Non-Noble Transition-Metal Atoms Confined Inside Boron Nitride Nanotubes for CO Oxidation by Ning, Cai, Zhang, Yadong, Meng, Zhaoshun, Xiao, Chuanyun, Lu, Ruifeng

“…Based on density functional theory calculations, the stability and catalytic activity of a series of single non-noble transition-metal (TM) atoms confined on…”
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Whether the excited state intramolecular proton transfer of 1-hydroxy-2-acetonaphthone will happen? by Ning, Cai, Xiao, Chuanyun, Lu, Ruifeng, Zhou, Panwang

“…The excited-state intramolecular proton transfers of 1-hydroxy-2-acetonaphthone (HAN) has been investigated via the time-dependent density functional theory…”
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Tuning Electronic and Magnetic Properties of Two-Dimensional Ferromagnetic Semiconductor CrI3 through Adsorption of Benzene by Lu, Min, Yao, Qiushi, Li, Qiongyu, Xiao, Chuanyun, Huang, Chengxi, Kan, Erjun

“…Two-dimensional (2D) ferromagnetic (FM) semiconductor chromium triiodide (CrI3) has attracted much attention because of its long-range two-dimensional (2D) FM…”
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Mechanical, Electronic, and Magnetic Properties of NiX 2 (X = Cl, Br, I) Layers by Lu, Min, Yao, Qiushi, Xiao, Chuanyun, Huang, Chengxi, Kan, Erjun

“…Since the recent experimental discovery of the CrI and CrGeTe monolayers, van der Waals (vdW) layered transition metal compounds have been recognized as…”
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Hexagonal Boron Nitride with Designed Nanopores as a High-Efficiency Membrane for Separating Gaseous Hydrogen from Methane by Zhang, Yadong, Shi, Qi, Liu, Yuzhen, Wang, Yunhui, Meng, Zhaoshun, Xiao, Chuanyun, Deng, Kaiming, Rao, Dewei, Lu, Ruifeng

“…Using first-principles calculations and molecular dynamics simulations, we theoretically explored the potential applications of hexagonal boron nitride (h-BN)…”
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Theoretical study of heterofullerene-linked metal–organic framework with lithium doping for CO2 capture and separation from CO2/CH4 and CO2/H2 mixtures by Xu, Genjian, Meng, Zhaoshun, Liu, Yuzhen, Guo, Xiaojian, Xiao, Chuanyun, Deng, Kaiming

“…Carbon dioxide (CO2) has serious impact on environment as a kind of greenhouse gas, and it is necessary to find novel nanomaterials for efficient CO2 capture…”
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