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基于密度泛函理论研究了H2S、HCN、PH3 在FeO(100)表面的吸附行为,其吸附位点主要考虑四个:Fe-top(铁顶位)、O-top(氧顶位)、Hollow(空位)、Bridge(桥位)。结果表明H2S吸附在O-top吸附位点的吸附能最小,为-1.02ev,即在该位点的吸附体系最稳定。当HCN吸附在FeO(100)表面时,各吸附位点的稳定顺序为Hollow>Fe-top>Bridge>O-top。PH3 的最稳定的吸附位点与H2S的一致,为O-top吸附位点,其吸附能为-1.11ev。当H2S吸附在O-top吸附位点时,H2S与FeO(100)表面的电荷转移量最多,说明该吸附构型最稳定,而HCN吸附在FeO(100)表面,在Hollow吸附位点的电荷转移量最多,也即该吸附位点属于最稳定吸附位点。PH3与FeO(100)表面之间的电荷转移量最多的吸附位点与H2S的相同。当H2S和PH3吸附在O-top吸附位点时,吸附后的态密度曲线整体向低能级移动,峰值降低,其吸附结构变得更加稳定。而HCN吸附在Hollow位点时,吸附后的HCN态密度曲线向能量更低的区域移动,吸附体系变得更稳定。 相似文献
105.
Al2O3 incorporated HfO2 films grown by atomic layer deposition (ALD) were investigated by high-resolution X-ray photoelectron spectroscopy (HRXPS). The core level energy state of a 15 Å thick film showed a shift to higher binding energy, as the result of a silicate formation and Al2O3 incorporation. The incorporation of Al2O3 into the HfO2 film had no effect on silicate formation at the interface between the film and Si, while the ionic bonding characteristics and hybridization effects were enhanced compared to a pure HfO2 film. The dissociation of the film in an ultrahigh vacuum (UHV) is effectively suppressed compared to a pure HfO2 film, indicating an enhanced thermal stability of Hf-Al-O. Any dissociated Al2O3 on the film surface was completely removed into the vacuum by vacuum annealing treatment over 850 °C, while HfO2 contributed to Hf silicide formation on the film surface. 相似文献
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Ha Yong Lee Se Hun Jung Soo Yong Lee Young Ho You Kyung Hyun Ko 《Applied Surface Science》2005,252(5):1891-1898
Al-Al2O3 composite coatings with different Al2O3 particle shapes were prepared on Si and Al substrate by cold spray. The powder compositions of metal (Al) and ceramic (Al2O3) having different sizes and agglomerations were varied into ratios of 10:1 wt% and 1:1 wt%. Al2O3 particles were successfully incorporated into the soft metal matrix of Al. It was found that crater formation between the coatings and substrate, which is typical characteristic signature of cold spray could be affected by initial starting Al2O3 particles. In addition, when the large hard particles of fused Al2O3 were employed, the deep and big craters were generated at the interface between coatings and hard substrates. In the case of pure soft metal coating such as Al on hard substrate, it is very hard to get proper adhesion due to lack of crater formation. Therefore, the composite coating would have certain advantages. 相似文献
108.
Surface status and size influences of nickel nanoparticles on sulfur compound adsorption 总被引:1,自引:0,他引:1
Metallic nickel nanoparticles were incorporated on mesoporous silica to remove sulfur compounds in diesel selectively. In the first method, nickel nanoparticles were formed on mesoporous silica SBA-15 by impregnation and subsequent reduction of nickel nitrate. The sulfur adsorption capacity was strongly dependent on the nickel loading and the average nickel particle size. In the second method, nickel nanoparticles were synthesized in solution in the presence of a capping agent and then incorporated in mesoporous silica MCF by sonication. Although these particles maintain their sizes on the MCF surface after heat treatment, capping agent remaining on the Ni particle surface might interfere the adsorption of sulfur compounds. 相似文献
109.
Chaotic oscillations associated with the breakup of polarization entangled coherent states in a microchip solid-state laser 总被引:1,自引:0,他引:1
We demonstrate the breakup of spatial-polarization entangled lasing patterns, which possess vector phase singularities, and the resultant dynamic instabilities featuring chaotic oscillations. The frequency splitting between a pair of Ince-Gauss (IG) lasing modes, originally forming a coherent entanglement state, and a self-excited additional nonorthogonal IG mode through a new class of transverse effect of self-injection pattern seeding, is shown to result in modal-interference-induced modulation at the beat frequency, leading to chaotic oscillations. 相似文献
110.
J. Kvapil B. Perner Jos Kvapil B. Mánek K. Hamal M. Košelja V. Kubeček 《Czechoslovak Journal of Physics》1988,38(11):1281-1287
YAP:Nd, Cr grown under Ar-H2 or Ar-He-H2 atmosphere possesses good energy transfer from Cr3+ to Nd3+ but suffers from the colour centre formation. The centre formation was completely prevented using further admixture of Ce3+ and 10–4–10–3 wt. % Fe. Small luminescence quenching of Cr3+ or Nd3+ due to iron ions is negligible in the presence of Ce3+. The crystals may be also heavily doped with Nd3+ because the increased pumping efficiency compensates the shortening of the luminescence lifetime. YAP: Nd, Ce, Cr, Fe is advisible active laser material particularly for all the types of pulsed lasers. 相似文献