Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and （311） Stepped Surface

Introduction Atom adsorption on transition metal surfaces has attracted special attention as a base for understanding the fundamental processes of oxidative catalysis. Particularly interesting is the adsorption and diffusion of oxygen on well-defined metal surfaces. An oxygen covered palladium surface, for example, plays a central role in several important reactions such as oxidation of carbon monoxide and ammonia. In particular, the (100), (111), (110) surfaces and the interactions with oxyge…     

Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface

The adsorption and diffusion of N atoms on the three low-index Cu planes were studied using 5-parameter Morse potential (5-MP) method, and the best theory-experiment agreement was obtained. N atoms of Cu(100) surface sit on the fourfold hollow site with the vertical height of 0.018 nm closely coplanar with the topmost copper layer, and the four Cu-N bond lengths are 0.182 nm and the fifth Cu-N distance is 0.199 nm. For Cu(111) system, the existence of aberrant Cu(100) reconstructed structure is approved at higher coverage, and at low coverage the structure is almost an ideal Cu(111) surface structure. With respect to Cu(110) system, the N atoms are adsorbed at LB and H3 sites, not at SB site. The diffusion passage and diffusion barrier of adsorbed N atoms were also studied.     

Theoretical Studies on Adsorption and Diffusion of Hydrogen Atom on Pd（311） and Ni（311） Stepped Surface

The adsorption and diffusion of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were investigated in detail using 5-parameter Morse Potential (5-MP for short) method. The results on theoretical studies indicate that only threefold adsorption states exist at low coverage, and fourfold states are annihilated on the top layer which become the diffusion channels between threefold adsorption states due to strong competition and repulsion between hydrogen adatoms.     

Adsorption and Vibration of O on the Pt Stepped Surfaces

1 INTRODUCTION Atom adsorption on transition metal surfaces has attracted special attention as a basis for understand- ing the fundamental processes of oxidative cataly- sis. An oxygen-covered platinum surface for example, plays a central role in several important reactions, such as oxidation of carbon monoxide[1]. Moreover, the behavior of oxygen in the proximity of surface defects like kinks and steps is a central issue in understanding the chemisorption processes on ca- talytic surfaces…     

Adsorption and Vibration of CI Atoms on Ni Low-index Surfaces

The 5-parameter Morse potential（5-MP） of the interactions between Cl atoms and Ni surfaces was constructed. The adsorption and diffusion of Cl atoms on Ni low index-surfaces were investigated with 5-MP in detail. All the critical characteristics of the system, such as adsorption site, adsorption geometry, binding energy, eigenvalues for vibration, etc. were obtained. The calculated results show that chlorine atoms are likely to be adsorbed on the high symmetry- sites. Cl atoms locate on the four-fold hollow sites of the intact Ni（100） surface, while they tend to occupy threefold sites on the Ni（ 111 ） surface. The four-fold hollow sites are the most stable adsorption sites on the Ni （110） surface for Cl, although the three-fold sites and the long-bridge sites are stable adsorption sites on the Ni（110） surface for the atoms of the first and second periods. For the Cl-Ni surface adsorption system, the surface binding energy of a Cl atom is relevant to the coarse degree of the cluster surface, and the binding energies have an order of Ni （ 111 ） 〈 Ni（100） 〈Ni（100）.     

Adsorption and Diffusion of Hydrogen Atom on Low-index Ag Planes

1 INTRODUCTION The interaction of hydrogen with metal surfaces has been extensively investigated experimentally and theoretically[1] motivated by its technological im- portance as well as theoretical attractiveness. Studies have sought to identify and explain the induced struc- tural, electronic and chemical perturbations which accompany hydrogen physisorption and chemisorp- tion on well-characterized metal substrates. However, the interaction of hydrogen atoms with Ag surfaces has not r…     

Theoretical Study of N_2O Adsorption and Decomposition on the InN （0001） Surface

The adsorption and decomposition of N2O on the InN (0001) surface have been explored employing density functional theory method. To study the most favorable N2O adsorption model, ten typical adsorption cases (four for the parallel style and six for the vertical style) were proposed. The calculated results indicate that the parallel models are energetically preferred over the vertical models. The parallelly adsorbed N2O prefers to be dissociated on the surface, the dissociated O atom is combined at the fcc site, and the N-N piece is desorbed from the surface and forms N2 molecules. The comparison of the density of states of InN (0001) surface before and after N2O adsorption is analyzed in detail. Through the searching for transition state of decomposition reaction, a very low energy barrier of 45.0 KJ/mol is derived.     

Theoretical Studies on Adsorption Sites and States of O and N on Ni（311）

The adsorption of O and N atoms on the Ni(311) surface was investigated by the 5-parameter Morse potential(5-MP) method in detail. For the O-Ni(311) system, there are three surface adsorption states and thefcc-3-fold site is metastable; the frequency of 75 meV[67 meV in high resolution electron energy loss spectroscopy(HREELS) experiment] is attributed to the vibration at the hcp-3-fold site. For the N-Ni(311) system, however, there are only two surface adsorption states(no surface adsorption state was calculated at fcc-3-fold site). In addition, subsurface states were predicted and all critical characteris-tics were obtained for the two systems.     

Adsorption and Vibration of O Atoms on Fe Low-index and Fe （211） High-index Surfaces

IntroductionThe interaction of oxygen with iron in lowcoverageregimes is considered to be an important step in the for-mation of oxides in corrosion science and in Fisher-Tro-psch process for the synthesis of ammonia over the het-erogeneous catalysts[1]. …     

Adsorption and Reaction of CN ＋ O → OCN on Cu（100） Surface： A Density Functional Theory Study

1 INTRODUCTION The determination of structures of adsorbed cya- nide (CN) and cyanate (OCN) on transition metal surfaces is important for understanding their bon- ding and reactivity in catalysis and other surface phenomena[1～4]. During the past decade, the adsorp- tion of CN and CN-containing on transition metal surfaces has received a great deal of attention in both experimental[5～20] and theoretical[1～5, 13, 20～33] inves-tigations, and the previous work about the adsorp- tion of…     

Adsorption Site and State of Nitrogen Atom on Ru（0001）, （1010） Low-index and （1120）, （1121） Stepped Surfaces

The adsorptions of nitrogen atoms on Ru(0001), (1010) low index surfaces and (1120), (1121) stepped surfaces were investigated by the five-parameter Morse potential(5-MP) method in details. Calculated results demonstrate that N atoms show a tendency to be adsorbed at threefold sites. No subsurface state was found for N atoms on Ru(1010) surface. There exist 6 stable adsorption sites for N atoms on Ru(1121) stepped surface which can be classified into 3 types: the on-surface adsorption state, the facet adsor...     

Adsorption and Vibration of Cl Atoms on Ni Low-index Surfaces

IntroductionThe study of adsorbed layers of chlorine on metalsingle crystals evokes a great deal of interest, as thissurface species acts as both a promoter and a poison ofcatalytic processes[1]. There are so many studies on theinteractions between Cl ato…     

Adsorption of carbon monoxide on Pd (210) and (510) surfaces

Adsorption of carbon monoxide on Pd (210) and (510) stepped surfaces has been investigated by the extended London‐Eyring‐Polyani‐Sato method constructed using a five‐parameter Morse potential. Pd (210) and (510) stepped surfaces consist of terrace with (100) structure and step with (110) character. These results show that there exist common characteristics of CO adsorption on these two surfaces. At low coverage, CO adsorbs in twofold bridge site of the (100) terrace. The critical characteristics inherit that of CO molecule adsorbed in twofold bridge site of (100) original surface. When the coverage is increased, the top site of (110) step is occupied. The critical characteristics resemble that of CO molecule adsorbed in top site of (110) original surface. A number of new sites are exposed on the boundary regions, for example, the fivefold hollow site (H) of these two surfaces. There are stable adsorption sites at high coverage. Because of the different length of the (100) terrace, the (210) and (510) stepped surfaces have some different characteristics. First, CO is tilted adsorption on bridge site of terrace of (210), but perpendicular on terrace of (510) surface. Second, the bridge site (B₁) where one Pd atom at the top of the step and the other at the bottom of the step is a stable adsorption site on (210), but the same type of site on Pd (510) surface is not. Copyright © 2012 John Wiley & Sons, Ltd.     

氧原子在Al(100)、(110)、(111)面上的吸附与振动

利用原子与表面簇合物相互作用的5参数Morse势方法(简称5-MP)系统研究了O-Al低指数面表面吸附体系, 获得了吸附几何、结合能、振动频率等吸附态的临界点特性. 通过把这些临界点特性作为研究吸附体系的探针, 系统分析了吸附体系的性质. 理论计算结果表明, 在Al(111)面上, 氧原子在表面三重位处存在吸附态, 其垂直表面的振动频率为621(619) cm-1, 平行表面的振动频率为880(887) cm-1. 在子表面八面体处也存在吸附态, 其垂直振动频率为464 cm-1, 平行振动频率为437 cm-1; 在Al(100)面上, 氧原子在表面四重洞位、子表面四面体处存在吸附态;在Al(110)面上,氧原子优先吸附在表面膺势三重位而非长桥位,同时子表面八面体处也存在吸附态.     

H原子在W低指数面上的吸附位和吸附态

应用原子和表面簇合物相互作用的5参数Morse 势及由5参数Morse势组装推广的LEPS方法对H-W低指数表面吸附体系进行了研究, 并获得了全部临界点特性. 计算结果表明, 低覆盖度下, H原子优先吸附在W(100)面的内层吸附位二层桥位B', 获得156 meV的垂直振动频率, 随着覆盖度的增加, H原子稳定吸附在表层的五重洞位(二层顶位)、桥位及顶位. 内层吸附位的优先吸附, 对与其邻近的表面吸附位的临界点性质有一定影响. 在W(110)面上只存在三重洞位的稳定吸附态, 垂直振动频率为151 meV. 在W(111)面上存在三种稳定吸附态, 子表面吸附位H₁, 桥位B'和顶位T, 分别获得104, 200, 259 meV的垂直振动频率. 在低覆盖度下, H原子优先吸附在子表面吸附位H₁.