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采用密度泛函理论(DFT)研究了NOx/CO2/H2O在BaO(001)表面不同覆盖度下的吸附情况.计算表明NO以N端吸附在表面氧位,形成NO22-吸附物种;CO2以C端吸附在表面氧位,形成表面CO32-;而H2O在表面发生解离吸附,导致BaO表面的羟基化.NO2有两种主要的吸附模式:以N端吸附在表面氧位,或以O端吸附表面Ba位.各物种在表面的吸附顺序为:NO≈H2O相似文献
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1 INTRODUCTION Recently, the reaction of NH3 with III-V com- pounds[1~5] has attracted much attention, especially for the wurtzite GaN, since NH3 is the predominant raw stuff for growing crystalline GaN by both of the most important growth techniques[6~9], i.e., organo- metallic chemical vapor deposition (OMCVD) and molecular-beam epitaxy (MBE). Experimentally, Shekhar et al.[2] reported the chemisorption and reaction of hydrogen and ammonia on the single- crystalline GaN (0001… 相似文献
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