Zhongfang Chen

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Organometallic nanomaterials hold the promise for molecular hydrogen (H(2)) storage by providing nearly ideal binding strength to H(2) for room-temperature applications. Synthesizing such materials, however, faces severe setbacks due to the problem of metal clustering. Inspired by a recent experimental breakthrough ( J. Am. Chem. Soc. 2008 , 130 , 6992 ),(More)
Lateral surface etching of two-dimensional (2D) nanosheets results in holey 2D nanosheets that have abundant edge atoms. Recent reports on holey graphene showed that holey 2D nanosheets can outperform their intact counterparts in many potential applications such as energy storage, catalysis, sensing, transistors, and molecular transport/separation. From(More)
Density functional theory computations with dispersion corrections (DFT-D) were performed to investigate the dihalogen interactions and their effect on the electronic band structures of halogenated (fluorinated and chlorinated) BN bilayers and aligned halogen-passivated zigzag BN nanoribbons (BNNRs). Our results reveal the presence of considerable(More)
Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and(More)
The structures and electronic properties of nanoscale "peapods," i.e., C(50) fullerenes inside single-walled carbon nanotubes (SWCNTs), were computationally investigated by density functional theory (DFT). Both zigzag and armchair SWCNTs with diameters larger than 1.17 nm can encapsulate C(50) fullerenes exothermically. Among the SWCNTs considered, (9,9)(More)
Layered graphitic materials exhibit new intriguing electronic structure and the search for new types of two-dimensional (2D) monolayer is of importance for the fabrication of next generation miniature electronic and optoelectronic devices. By means of density functional theory (DFT) computations, we investigated in detail the structural, electronic,(More)
One-dimensional AlN nanowires/tubes were exploited as hydrogen storage media. The adsorption of atomic and molecular hydrogen on AlN nanowires was investigated by using density functional theory computations. Hydrogen atoms prefer to adsorb on top of neighboring threefold-coordinated N and Al atoms in pairs. A hydrogen molecule, however, prefers to adsorb(More)