原子和双原子分子在过渡金属表面吸附的微观动力学分析-microscopic kinetic analysis of adsorption of atoms and diatomic molecules on the surface of transition metals.docxVIP

AbstnctSolid catalysts and 也e reactiρM 宵。motωby them have received considerableatlention d町mg 由e past d饥ades. Esp创iaHy，interactions between atoms，molecu1ωmd g回 .-t部es have been widely s伽died ，Employing two kinds of semi-emp 挝，.mcth叫9由e 5-MP and 也e extended LEPS poten出Lw宫 l，币。d a few typ此扳机归， 0，N) and molecu1es (N2，CO)，studied their dynamic characteristi臼 of dissooi脚d，d=机ion，diffusion 回国nsition metals 很.h， Fe，Pt) and g;ωned good results. The maincharacteristic of 伽.epre民川、NOrk is as foHowsThe interactioD8 between atoms and metal sur缸酣 are 80lved by 5-MPt. 也.e pres啤mt 明哑:k，we make an assumption called 飞urface frozen ap萨回imation ， take account of the orientatωn affecl of d ele础uns oftra皿sition metah儿 md ∞E位uct thetheoretical model-5-如W. Beca e 也is model is a semi-empirical me血础， we must employ-皿clIperimental dataωsimulate 址姐伍.ve parameters. As 10ng 揭 we can re严uduccm叫田usIy the ex;perimenta1 data of three 10协 indcx 8w企阻四 by 5-MP，也e fivecl础，m 伽en be nsed to deal with 伽.e interaction between alom and S能伸，ort)的e 也at is formed by io哨 indexsurf 犯e. So，the 5-MP is independent on 也cm血ce-clu耻r struct田es. Using 侃is method ，we re严00= 也e dynamic characteri恼tics of曲。ve atom-s田f.范 y由ms sucn 臼耻肌明曲脯，如缸。rption 萨om由y，也a binding energy and 也e eigenv曲曲。n etc... we also appraiseωme unreasonahle expenmen 刨 data and predict some important infonn础咀世1IIt hasnt been observed，函。Tbe 阳teractioDs betweeD diatomic 皿.oleeules and 血.etal sur缸 .nsolved 町 th萃.tended LEPS potentialTo ∞皿 th旬nded LEPS 曲回归ir-potentials are n盼ded: we use the 5也Lllt is mentioned above as 世lC bonding pair-potential betv.、een two atoms and metal田，=S田也Lce CI四理 and employ 也e Morse po枪口tia! 筒 the one between two aωms. In our_k ，明e must s晦l t 也Z四 Sato parameters. B四川凰山e 也S 世m:e Sato paramesuitable simul国lOOuslyω 位rree 10w咽dex surf! ，吐隔饵协副ed LEPS po阳世，conSlrl田能d by us is a1so indφendenlon 也Le surface-cl田回跑回回回s. Using this method ，we performed systematic 血dy for CO adso甲出n o