Catalytic synthesis of non-carbon fuel NH3 from easily available N2 and H2O over FeO(100) surface: study of reaction mechanism using the density functional theory
作者： Xin Song , Lina Sun , Ping Ning , Chi Wang , Xin Sun
DOI: 10.1039/C9NJ02208B
关键词:
摘要: The competitive adsorption and reaction mechanism of the catalytic synthesis NH3 from N2 H2O over FeO surface was investigated in this work. theoretical calculation results indicated that more easily adsorbed on than N2. FeO(100) stable for H2O. interaction between attributed to N O atoms, Fe which were caused by van der Waals forces chemical bond effect, respectively. In process, first dissociated surface, dissociation process controlling step synthesis. also –OH group not conducive formation N-H bond, it changed –NH2. Furthermore, existence atoms or groups
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