The Experts below are selected from a list of 141 Experts worldwide ranked by ideXlab platform
Hao Wang - One of the best experts on this subject based on the ideXlab platform.
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design rules of heteroatom doped graphene to achieve high performance lithium sulfur batteries both strong anchoring and catalysing based on first principles calculation
Journal of Colloid and Interface Science, 2018Co-Authors: Lin Zhang, Pei Liang, Hai B Shu, Xiao L Man, Dong L Chao, Zu G Liu, Yu P Sun, Hou Z Wan, Hao WangAbstract:Abstract A number of observations have been reported on chemical capture and catalysis of anchoring materials for lithium-sulfur batteries. Here, we propose the design principles for the chemical functioned graphene as an anchor material to realize both strong chemical trapping and catalysis. Through the first principle, the Periodic Law is calculated from the theory. Seven different co-doping series were investigated, e.g. MN4@graphene (M = V, Cr, Mn, Fe, Co, Ni, and Cu). From binding energy, partial density of state, and charge density difference analysis, the FeN4 and CrN4 co-doped graphene show good performance for the lithium–sulfur battery from both strong anchoring and catalytic effects. For the most kinds of Li2Sx (x = 1, 2, 4, 6, 8) absorption, two combinations can be achieved, including S-bonding and Li-bonding. The competition between the M S and the N Li shows the main difference of the co-doped configurations. Moreover, the S-bonding systems have better performance for both moderate chemical trapping and strong catalysis. The binding energies of Li2Sx and Li decomposed properties considered as the key descriptors for the rational design of lithium–sulfur battery. Lastly, we offer design rules for high performance lithium–sulfur batteries based on the chemical functional graphene materials.
Lin Zhang - One of the best experts on this subject based on the ideXlab platform.
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design rules of heteroatom doped graphene to achieve high performance lithium sulfur batteries both strong anchoring and catalysing based on first principles calculation
Journal of Colloid and Interface Science, 2018Co-Authors: Lin Zhang, Pei Liang, Hai B Shu, Xiao L Man, Dong L Chao, Zu G Liu, Yu P Sun, Hou Z Wan, Hao WangAbstract:Abstract A number of observations have been reported on chemical capture and catalysis of anchoring materials for lithium-sulfur batteries. Here, we propose the design principles for the chemical functioned graphene as an anchor material to realize both strong chemical trapping and catalysis. Through the first principle, the Periodic Law is calculated from the theory. Seven different co-doping series were investigated, e.g. MN4@graphene (M = V, Cr, Mn, Fe, Co, Ni, and Cu). From binding energy, partial density of state, and charge density difference analysis, the FeN4 and CrN4 co-doped graphene show good performance for the lithium–sulfur battery from both strong anchoring and catalytic effects. For the most kinds of Li2Sx (x = 1, 2, 4, 6, 8) absorption, two combinations can be achieved, including S-bonding and Li-bonding. The competition between the M S and the N Li shows the main difference of the co-doped configurations. Moreover, the S-bonding systems have better performance for both moderate chemical trapping and strong catalysis. The binding energies of Li2Sx and Li decomposed properties considered as the key descriptors for the rational design of lithium–sulfur battery. Lastly, we offer design rules for high performance lithium–sulfur batteries based on the chemical functional graphene materials.
Yangxin Yu - One of the best experts on this subject based on the ideXlab platform.
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work functions of pristine and heteroatom doped graphenes under different external electric fields an ab initio dft study
Journal of Physical Chemistry C, 2014Co-Authors: Reza Gholizadeh, Yangxin YuAbstract:Low contact barrier electrodes and various field-emitting devices require a tunable work function, and graphene is a dream material for these applications. In this work, the theoretical investigations on the variation of the work function for monolayer graphene doped with different kinds of atoms from groups IIA–VIA of the Periodic Table are reported. The geometry, density of states, dipole moment, and work function of each heteroatom-doped graphene are calculated using ab initio density functional theory with a dispersion correction. The obtained formation energy of the heteroatom-doped graphenes is in the order: N < B < P < O < S < Si < As < Se < Ge < Al < Ga. The work functions without an electric field abide by a Periodic Law in terms of doping atoms except for O-doped graphene. The calculated results demonstrate that the work functions of all heteroatom-doped graphenes are a linear function of the applied external electric field intensity, and the slopes of the lines deviate from the ideal value to a...
Dong L Chao - One of the best experts on this subject based on the ideXlab platform.
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design rules of heteroatom doped graphene to achieve high performance lithium sulfur batteries both strong anchoring and catalysing based on first principles calculation
Journal of Colloid and Interface Science, 2018Co-Authors: Lin Zhang, Pei Liang, Hai B Shu, Xiao L Man, Dong L Chao, Zu G Liu, Yu P Sun, Hou Z Wan, Hao WangAbstract:Abstract A number of observations have been reported on chemical capture and catalysis of anchoring materials for lithium-sulfur batteries. Here, we propose the design principles for the chemical functioned graphene as an anchor material to realize both strong chemical trapping and catalysis. Through the first principle, the Periodic Law is calculated from the theory. Seven different co-doping series were investigated, e.g. MN4@graphene (M = V, Cr, Mn, Fe, Co, Ni, and Cu). From binding energy, partial density of state, and charge density difference analysis, the FeN4 and CrN4 co-doped graphene show good performance for the lithium–sulfur battery from both strong anchoring and catalytic effects. For the most kinds of Li2Sx (x = 1, 2, 4, 6, 8) absorption, two combinations can be achieved, including S-bonding and Li-bonding. The competition between the M S and the N Li shows the main difference of the co-doped configurations. Moreover, the S-bonding systems have better performance for both moderate chemical trapping and strong catalysis. The binding energies of Li2Sx and Li decomposed properties considered as the key descriptors for the rational design of lithium–sulfur battery. Lastly, we offer design rules for high performance lithium–sulfur batteries based on the chemical functional graphene materials.
Hai B Shu - One of the best experts on this subject based on the ideXlab platform.
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design rules of heteroatom doped graphene to achieve high performance lithium sulfur batteries both strong anchoring and catalysing based on first principles calculation
Journal of Colloid and Interface Science, 2018Co-Authors: Lin Zhang, Pei Liang, Hai B Shu, Xiao L Man, Dong L Chao, Zu G Liu, Yu P Sun, Hou Z Wan, Hao WangAbstract:Abstract A number of observations have been reported on chemical capture and catalysis of anchoring materials for lithium-sulfur batteries. Here, we propose the design principles for the chemical functioned graphene as an anchor material to realize both strong chemical trapping and catalysis. Through the first principle, the Periodic Law is calculated from the theory. Seven different co-doping series were investigated, e.g. MN4@graphene (M = V, Cr, Mn, Fe, Co, Ni, and Cu). From binding energy, partial density of state, and charge density difference analysis, the FeN4 and CrN4 co-doped graphene show good performance for the lithium–sulfur battery from both strong anchoring and catalytic effects. For the most kinds of Li2Sx (x = 1, 2, 4, 6, 8) absorption, two combinations can be achieved, including S-bonding and Li-bonding. The competition between the M S and the N Li shows the main difference of the co-doped configurations. Moreover, the S-bonding systems have better performance for both moderate chemical trapping and strong catalysis. The binding energies of Li2Sx and Li decomposed properties considered as the key descriptors for the rational design of lithium–sulfur battery. Lastly, we offer design rules for high performance lithium–sulfur batteries based on the chemical functional graphene materials.