CAJ | 학술논문

本文采用基于密度泛函理论（ DFT）的平面波超软赝势方法，模拟计算H2 O分子在锐钛矿型TiO2（101）无氧空位和有氧空位表面的吸附行为，对吸附能、吸附距离、吸附前后表面电子态密度以及光学性质分别进行分析，结果表明：H2 O分子在无氧空位锐钛矿型TiO2（101）表面不容易被吸附，在含有氧空位缺陷的表面容易被吸附；稳定吸附后，H2 O分子平面垂直于TiO2表面；负电中心（ O端）距空位越近，吸附越稳定，且氧空位浓度越高，吸附效果越明显；通过电子态密度分析发现，H2 O分子吸附于含氧空位的表面后，由于H2 O分子中O原子的2p孤对电子掺入，新峰值在费米能级附近出现，提高了材料在可见光低能区域的跃迁几率，明显改善了对可见光的吸收系数和反射率，光学气敏传感特性显著。
본문채용기우밀도범함이론（ DFT）적평면파초연안세방법，모의계산H2 O분자재예태광형TiO2（101）무양공위화유양공위표면적흡부행위，대흡부능、흡부거리、흡부전후표면전자태밀도이급광학성질분별진행분석，결과표명：H2 O분자재무양공위예태광형TiO2（101）표면불용역피흡부，재함유양공위결함적표면용역피흡부；은정흡부후，H2 O분자평면수직우TiO2표면；부전중심（ O단）거공위월근，흡부월은정，차양공위농도월고，흡부효과월명현；통과전자태밀도분석발현，H2 O분자흡부우함양공위적표면후，유우H2 O분자중O원자적2p고대전자참입，신봉치재비미능급부근출현，제고료재료재가견광저능구역적약천궤솔，명현개선료대가견광적흡수계수화반사솔，광학기민전감특성현저。
In this paper, the adsorption energy, adsorption distance, density of states and optical properties were studied from the plane wave ultra -soft pseudo -potential technology based on the density function theory ( DFT) .The results through simulation calculation of H2 O adsorbed on the anatase TiO2 (101) surface show that the surface only containing oxygen vacancy can stably adsorbs H2 O molecules.After stable adsorption, the H2 O molecule plane is perpendicular to TiO2(101) surface.The closer the negative charge center (O-terminal) to the surface, the more easily the adsorption; and the higher of oxygen vacancy concentration, the more obvious adsorption effect.Compared with the density of states, a new peak appears nearby the fermi level because of 2p lone-pair electrons of H2 O molecules doping in surface.The transition probability, optical gas sensitive fea-tures, absorption coefficient and reflectivity can be improved in the low-energy scope of visible light.