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Xuejie Huang

Publications and source records attributed to Xuejie Huang.

5 recordsLinked to original sources
PubMed2006

Li-biphenyl-1,2-dimethoxyethane solution: calculation and its application.

Metallic lithium reacts with biphenyl in 1,2-dimethoxyethane (DME) solvent at room temperature. This reaction has been studied using density functional theory (DFT) at the B3LYP level together with the 6-311++G (d,p) basis set. From the energy results of the corresponding optimized geometries for intermediate complexes, the reaction can be interpreted as a charge-transfer process between lithium and biphenyl followed by Li+ coordination with ether oxygens in DME. In addition, the experimentally observed vibrational bands can be unambiguously assigned and interpreted according to the normal modes calculated for the biphenyl-Li-DME complex. This organic complex solution has been demonstrated as a very effective chemical lithiation agent. V2O5 can be lithiated up to 1.45 lithium ions per formula. The lithiated V2O5 shows a high Li-extraction capacity of 173 mAh/g as cathode material for lithium ion batteries.

Journal Article↗
PubMed2005

Spectroscopic studies on the cation-anion, cation-solvent and anion-solvent interactions in the LiCF3SO3/acetamide complex system.

A molten salt electrolyte composed of lithium triflate (LiCF3SO3) and acetamide (CH3CONH2) has been prepared and characterized by Raman, IR spectroscopy and ac impedance. It is found that acetamide molecule not only complexes with the Li+ cation but also interacts with the CF3SO3- anion via hydrogen bonding due to its two polar groups (C=O group and NH2 group) capable of coordinating with cations and anions, respectively. Cation-anion interaction is strengthened while cation-solvent and anion-solvent interactions are weakened with the increases of salt concentration and temperature in the LiCF3SO3/acetamide complex. The ionic conductivities of the LiCF3SO3/acetamide complex with different molar ratios depend strongly on the ionic association in the complex system.

Acetamides↗
PubMed2004

Spectroscopic and DFT studies to understand the liquid formation mechanism in the LiTFSI/acetamide complex system.

It is interesting that although both lithium bis(trifluoromethane sulfone) imide (LiN(SO2CF3)2, LiTFSI) and acetamide (CH3CONH2) are solid, their mixture is a liquid in an appropriate molar ratio range at room temperature. The liquid formation mechanism of the LiTFSI/acetamide complex has been investigated by FT-IR and FT-Raman spectroscopy. The spectroscopic studies show that the Li+ ions coordinate with the C=O group of acetamide whereas the SO2 group in TFSI- anions interacts with the NH2 group of acetamide via hydrogen bonding. These interactions lead to the breakage of the hydrogen bonds between acetamide molecules and to the dissociation of LiTFSI, resulting in the formation of this molten salt. Furthermore, it has been found that moderate interaction between LiX and RCONH2 (R = -NH2, -CH3 and -CF3) is favorable for forming a LiX/RCONH2 molten salt system with low eutectic temperature and high conductivity based on density functional theory (DFT) calculational and experimental comparison for different R groups in RCONH2 and different lithium salts.

Acetamides↗