First principles study on hydrogen adsorption on platinum surfaces
First principles study on hydrogen adsorption on platinum surfaces
... Background 2.1 Hydrogen electroadsorption The phenomenon of the hydrogen electroadsorption, i.e., adsorption at the electrode solution interface, is quite distinct from the hydrogen adsorption on the ... isotherms in H2 SO4 contain a contribution fr ionic adsorption and the measured charge correspo to both hydrogen and ionic contributions When bi fate ions are desorbed, hydro...
Ngày tải lên: 22/05/2016, 11:09
First principles study of benzene adsorption on transition metal surfaces
... FIRST PRINCIPLES STUDY OF BENZENE ADSORPTION ON TRANSITION METAL SURFACES HONG WON KEON (B Eng.(Hons.), Sungkyunkwan University, Republic of Korea) A THESIS SUBMITTED FOR THE DEGREE OF MASTER ... Electron volt fcc Face-centered cubic hcp Hexagonal closed-packed ΔEads Adsorption energy ΔHads Heat of Adsorption ΔΦ Change in workfunction of metal surface upon a...
Ngày tải lên: 06/10/2015, 21:06
First principles study on surface modification of antimony doped tin dioxide nanoparticles
... FIRST PRINCIPLES STUDY ON SURFACE MODIFICATION OF ANTIMONY DOPED TIN DIOXIDE NANOPARTICLES Mong Yu Siang (B.Sc (Hons), NUS) A THESIS SUBMITTED FOR THE DEGREE OF MASTER OF SCIENCE DEPARTMENT OF ... Such a method would involve the surface functionalization of nanoparticles 1.2: Introduction to surface modification Surface functionalization of semicond...
Ngày tải lên: 06/10/2015, 21:06
First principles investigation on transport properties of graphene based systems
... nanoribbons ZTG zero transmission gap Chapter Introduction 1.1 The bottleneck of silicon -based electronics Modern electronics relies on the capabilities of semiconductor components to control electron ... carbon chain has (a) sp connection with carbon chain leads; (b) sp2 connection with carbon ribbon leads (optimized); (c) sp3 connection with capped carbon nanotube leads; (d) sp3 con...
Ngày tải lên: 09/09/2015, 18:48
First principles studies on the interactions between transition metal atoms, si(001), and nanotubes
... FIRST- PRINCIPLES STUDIES ON THE INTERACTIONS BETWEEN TRANSITION- METAL ATOMS, Si(001), AND NANOTUBES PENG GUOWEN (M.Sc., Dalian University of Technology) A THESIS SUBMITTED FOR THE DEGREE ... Cy Nz nanotubes, to examine the catalytic roles of transition- metal atoms during the growth of nanotubes and to design the functionalized nanotubes with transi...
Ngày tải lên: 14/09/2015, 11:15
báo cáo hóa học:" Electronic Structures of S-Doped Capped C-SWNT from First Principles Study" pptx
... 1028 C-SWNT We develop structural models for S-doping in capped (5, 5) C-SWNTs The different doping positions of S atom are provided We present the accurate values of workfunction of S-doped C-SWNT ... and analyze the change of the electronic structures without external electric field and under external electric field It can be found that the electronic structures of...
Ngày tải lên: 21/06/2014, 18:20
Báo cáo hóa học: " First-Principles Study of the Band Gap Structure of OxygenPassivated Silicon Nanonets" potx
... the shapes and the sizes of the primitive cell of the silicon nanonets, Bj indicates the bore diameters of the nanopore, Wk is the minimal widths of the nanowall, Pn means the porosities of the ... passivated nanonets The pore wall width is the key factor in deciding the band gap of the nanonets With the decreases of the pore wall width, th...
Ngày tải lên: 22/06/2014, 01:20
Báo cáo hóa học: " First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires" potx
... energies of transition metals in ZnO nanowires and bulk, and the magnetic coupling properties of the TMs in the two systems A brief summary of the letter is given in Sect ‘‘Summary’’ 481 Fig a The ZnO ... view of the ferromagnetic coupling and antiferromagnetic coupling between the two Cr atoms doped in ZnO nanowires The 3d levels are showed and the energy le...
Ngày tải lên: 22/06/2014, 01:20
Báo cáo hóa học: " Boron Fullerenes: A First-Principles Study Nevill Gonzalez Szwacki" potx
... B80 Almost all boron nanotubes studied theoretically so far are rolled up TSs of boron atoms [10, 13–15] It was natural then to take a cylindrical tube made of a triangle lattice as a candidate ... which are similar in shape and consist of quasi-planar structures of 12 and 18 atoms, respectively, and C3v symmetry These clusters have and 12 peripheral atoms and and central atoms in B...
Ngày tải lên: 22/06/2014, 06:20
First principles study of graphene related materials 1
... 3acc √ x−y , ˆ ˆ (1. 2) CHAPTER INTRODUCTION TO GRAPHENE- RELATED MATERIALS b1 (b) a2 a2 Κ' a1 A a1 b2 (a) Μ B Y Γ Κ X Figure 1. 1: (a) The atomistic model of the hexagonal network of graphene; the ... INTRODUCTION TO GRAPHENE- RELATED MATERIALS = Figure 1. 2: The three equivalent Clar structures of graphene ing strength of 42 Nm -1 and Young’s modulus of 1. 0 TPa w...
Ngày tải lên: 09/09/2015, 11:21
First principles study of graphene related materials 2
... the graphene moiré pattern on Ru(0001), Co atoms nucleate in both valley regions, 22 5 while Rh, 22 6 Pt, 22 7 ,22 8 Pd, 22 6 and Ru 21 2 atoms preferentially deposit in the Cfcc valley, while Au 22 6 ... orbitals Consider a bond made up of two orbitals: ψ = c1 φ1 + c2 2 (5 .2) If ψ is normalized, then |ψ |2 dr = = |c1 φ1 + c2 2 |2 dr = c2 + c2 + 2c1 c2 S 12 , (5.3) where S 12...
Ngày tải lên: 09/09/2015, 11:22
First principles study of graphene related materials 3
... N=3p+2 1.111 1 .38 3 1.4 23 1. 438 1. 433 1.441 1. 433 1. 438 1.4 23 1 .38 3 Figure 6 .3: The three families of AGNR-N: the N = 3p family has only one possible Clar’s structure, the N = 3p + family has ... intrinsic strength of monolayer graphene Science, 32 1, 38 5 38 8 (2008) [14] Moser, J., Barreiro, A., and Bachtold, A Current-induced cleaning of graphene Appl Phys Lett., 91...
Ngày tải lên: 09/09/2015, 11:22
A study on teaching oral skills to the first year students at Hanoi University of Industry in the Communicative Approach
... identify factors which will facilitate or inhibit the implementation of communicative language teaching approach in teaching oral skills to the first years students in Hanoi University of Industry and ... investigates the reality of the teaching oral skills to the first year students in HaUI when the teachers are considered to be...
Ngày tải lên: 07/11/2012, 15:01
A STUDY ON THE EFFECTIVENESS OF SOME CLT CLASSROOM ACTIVITIES IN TEACHING VOCABULARY TO FIRST YEAR NON ENGLISH MAJOR STUDENTS
... study iv ABSTRACT This thesis is devoted to examining the comparative effectiveness of some CLT approach classroom activities in teaching vocabulary to first year non- major students at the Academy ... CLT classroom activities in teaching vocabulary to first year non- English major students at the Academy of Journalism and Com...
Ngày tải lên: 07/09/2013, 13:04
A study on common grammatical and lexical errors in writing compositions made by the first year english major students at hai phong private university and some suggested solutions
... GRADUATION PAPER A STUDY ON COMMON GRAMMATICAL AND LEXICAL ERRORS IN WRITING COMPOSITIONS MADE BY THE FIRST YEAR ENGLISH MAJOR STUDENTS AT HAIPHONG PRIVATE UNIVERSITY AND SOME SUGGESTED SOLUTIONS ... my graduation paper: A study on common grammatical and lexical errors in writing compositions made by the first y...
Ngày tải lên: 14/12/2013, 16:45