[PDF] Top 20 Adsorption and dissociation of the HCl and Cl-2 molecules on W(111) surface: A computational study

... (where the positive and negative values represent the increase or decrease of energy or bond length, compared with those at 0 fs), the energy of the system significantly ... See full document

... surface and thus may not be a good linker between silicon and hydroxylated TiO 2 ...Based on the known propensity of SiCl 4 reactions with HO-containing ... See full document

... is the hydrogen migration from nickel to the YSZ surface accompanied by charge ...that the anode performance of SOFC is determined by that reaction ...Ni and YSZ at a high ... See full document

... kcal/mol and tridentate adsorbates, HSi–3O(a) and Si–3O(a), with binding energies >100 ...Comparing the adsorption energies on the two TiO 2 surfaces, ... See full document

... to study the adsorption of phenol is that this compound contains a CÈO bond and is one of the photo- products in previous benzene photoreaction ...shows the ... See full document

... energy of the triplet InN is ...than the singlet. In the case of NH 3 reaction the elimination of two CH 4 molecules to form MInNH requires a high-energy ... See full document

... 1559, and 1609 cm 1 . The two strong, broad bands at 1351 and 1559 cm 1 are assigned to –COO– stretching of HCOO (a) which has been thoroughly studied on TiO 2 ...25 ... See full document

... Since the growth kinetics and the microstructure of the films are determined by the molecular structure of the CVD precursor, fundamental studies of ... See full document

... NH 2 and CH bending at 1363 cm ...by the similar absorptions of acetamide molecules in liquid as 3 shown in the Ðrst column in Table ...2. The presence of ... See full document

... becomes the main product at 225 and 270 K instead. On Mo(100), 9 CH 2 I (a) is formed when CH 2 I 2 adsorption layer is heated to 135 K and CH 4(g) is ... See full document

... configurations on the surface in the wet ...how the sulfur coverage and the incorporation into the subsurface sites depend on the details of ... See full document

... inside the bulk, to be discussed below, is presented in Figure 4 for comparison with the analogous steps predicted for the undoped TiO 2 surface 9 .... The corresponding ... See full document

... characterization of thin semiconducting indium oxide films due to their obvious application as transparent conductive electrodes in optoelectronic devices, such as solar ...Our study was motivated by our ... See full document

... is a wide band gap semiconductor with band edge posi- TiO 2 tions suitable for photocatalytic reactions of a large number of organic ...than the band gap can excite the ... See full document

... †Institute of Environmental Engineering, National Chiao Tung University, Hsinchu, Taiwan, Republic of China Received August 9, 1999; accepted December 13, 1999 In the past 3 decades, research has ... See full document

... toluene and its isomers, where the channels giving rise to NO 2 , H 2 O, and NO products are major ...addition, the OH loss process was also reported in some photodissociation ... See full document

... calculations, the corresponding values are 64.0 and 169.3 kcal/mol. The bond lengths between the Ti 5c -O2 and Ti 5c -O3 in Figure 7j and f are ...1.937 and 1.879 Å ... See full document

... Figure 2). First, this process can occur by a concerted step passing over a ...through a three- centered-ring transition state, TS1, to produce H 2 O + ...H 2 O + CO via a ... See full document

... to The Association of American Publishers’ (AAP) website for guidelines on Fair Use in the ...Classroom. The Materials are for your personal use only and cannot be reformatted, ... See full document

... beamline and the double-crystal monochromator 共DCM兲 ten- der x-ray beamline in the National Synchrotron Radiation Research Center 共NSRRC兲 in ...For dissociation mea- surements in a ... See full document