原子分子在Pt(100)表面吸附的第一性原理研究
Atomic and molecular adsorption on Pt(100) surface: A first principles study

本文系统研究了H、N、O、C、S等原子，N2、NH3、NO、CO等分子和CH3、CH、CH2和OH等自由基在Pt(100)表面的吸附. 从能量上来看，吸附能力从小到大的顺序是N2
In this paper, the adsorption of some atoms (H、N、O、C and S), molecules (N2、NH3、NO and CO), and free radicals (CH3、CH、CH2 and OH) on Pt(100) surface was systematically investigated basing on the calculation of preferred adsorption site, adsorption structure, adsorption energy, and diffusion energy barrier. The order of adsorption energy is N2