采用沉淀法制备了ZNO纳米粒子，并利用XPS，SPS，ESR和PL等测试技术对样品进行了表征，同时评估了样品在光催化氧化气相η-C7H16中的活性。重点考察了ZNO纳米粒子的表面组成和结构与其光致发光和光催化性能的关系。结果表明：ZNO纳米粒子的粒子尺寸赵小，表面氧空位的量越大，光致发光信号越强，光催化活性越高。说明它们之间必然存在一定的关系，这是因为光致发光信号主要归属于表面氧空位引发的自由和束缚激子发光，而表面氧空位由于易于捕获光生电子，且与吸附氧间存在强列的相互作用，以至于有利于氧化反应的进行。此外，也说明了ZNO纳米粒子的表面态是非常丰富的，主要是由氧空位和氧物种等引起的。

The three-dimensional (3D) accessible pore structures (Im3hm space groups) of continuous mesoporous silica SBA-16 thin films have been prepared by a dip-coating technique in nonaqueous media under acidic conditions on indium-tin oxide glass (ITO). The films are oriented with the (111) crystal plane perpendicular to the surface of the film. On one hand, deposition of iron metal into the mesopores of SBA-16 films was achieved by using an electrochemical method. The Fe2O3 nanowire arrays were synthesized. The crystalline structures of porous Fe2O3 nanowires and nanorods were studied via TEM, SEM, and XRD. On the other hand, a small amount of Fe was deposited into the pores of the SBA-16 thin film as a catalyst, and carbon nanotube arrays formed inside the pores of SBA-16 film were fabricated by catalytic decomposition of acetylene at 700℃. The second-order template synthesis method for preparing the ordered array of carbon nanotubes filled with Fe has been used. The carbon nanotubes are very uniform in diameter and length and are aligned vertically with respect to the SBA-16 film.

The reaction mechanism of HF with HOBO is theoretically investigated. At the CCSD(T)/6-11++G(2d,2p)//MP2/6-311++G(d,p) level with zero-point energy correction two low-lying and three high-lying intermediates are found to be kinetically stable and should be isolated in experiments if available and accurate precursors or reactants are used. The primary reaction products of the reaction are suggested to be H2O and FBO, which are predicted to form through two multiple-step reaction channels with 46.64 and 43.88kJ/mol initial reaction barrier, but not via a direct four-center transition state with a 118.39kJ/mol energy barrier, which has been suggested in previous study.

Some stationary points on the potential energy surface of [Si, N, N, P] system were located at the B3LYP/6-311G(d) and QCISD(t)/6-311+G(2df)(single-point) levels of theory, while the isomerization, structures, and stability of these obtained isomers were suggested. The computed results indicate that only four-membered ring isomer SiNPN(E1, 2A"), which possesses butterfly-like structure and Si-P cross bonding, is kinetically stable in all optimized isomers. Other isomers may be considered as kinetically unstable towards isomerization or dissociation because of the corresponding smaller reaction barriers. Furthermore, the present paperalso proposes electronic and geometric structures, vibrational frequencies and the corresponding vibrational modes, dipole moments, and rotational constants of isomer E1. To make use of the computed results, we can clearly know that the reaction pathway via an intermediate E3 (SiNPN) is the most favorable channel producing isomer E1 from fragments SiN (2P) and PN (1S), which have been well characterized in space, and thus, isomer E1 can be considered as a candidate for interstellar observation. The reaction enthalpy of SiN (2P) + PN(1S)→E1 and the standard enthalpy of formation of isomer E1 are 215.25 and 457.99kJ/mol, respectively, at 298.15K.

A singlet potential energy surface (PES) of the [Si,N,C,S]+ system is investigated by means of MP2 and QCISD(T) (single-point) methods. Four linear isomers of [Si,N,C,S]+ system are found to be kinetically stable and should be experimentally observable. The linear isomer SiNCS+ is the thermodynamically most stable, followed by SSiCN+, SSiNC+ and SiCNS+. No cyclic kinetically stable isomers are found. For the isomer SiNCS