尿素在ZnO(1010)表面的吸附

Adsorption of Urea onto a ZnO(1010) Surface

运用VASP(Vienna ab-initio simulation package),采用基于密度泛函理论(DFT)的第一原理计算,研究了尿素在ZnO(101軈0)表面的吸附行为.计算结果表明:尿素分子在ZnO(101軈0)表面主要发生分子吸附,稳定的吸附产物通过尿素分子中的氮原子或氧原子与表面锌原子之间的键合作用而形成,吸附能分别为-1.48和-1.41eV;表面吸附的尿素分子也可以发生解离,生成表面吸附的异氰酸根、氨气和一个表面羟基,吸附能为-1.66eV.

First-principles calculations based on density functional theory（DFT） were used to investigate the adsorption of urea onto a nonpolar ZnO（10^-10） surface with the VASP（Vienna ab-initio simulation package） code.The calculation results indicated that urea was favorably adsorbed onto the ZnO（10^-10） surface molecularly,and that stable adsorption products were formed through the reaction between nitrogen atom or oxygen atom from urea and zinc atom on the surface.The adsorption energy was-1.48 and-1.41 eV,respectively.The adsorbed urea can dissociate to form an isocyanic radical,an ammonia molecule,and a surface hydroxyl,all of which adsorb onto the surface.The adsorption energy was-1.66 eV.