欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
利用基于密度泛函GGA-r PBE方法的平板模型研究SO2和H2O在面心立方金属Cu（100）表面的共吸附行为。SO2和H2O在Cu（100）表面单分子吸附的计算结果表明,在覆盖度为0.25分子层和0.5分子层的情况,二者均不能以化学键的形式吸附在Cu（100）表面上。针对SO2和H2O在Cu（100）表面的共吸附行为,计算弛豫后的吸附结构、吸附能和电子性质（包括差分电荷密度、价电荷密度、Bader电荷分析和分态密度分析）。结果表明,覆盖度为0.25分子层时,H2O和SO2以化学吸附的形式各自吸附在表面不同Cu原子上;覆盖度为0.5分子层时,H2O分子解离成OH和H,OH吸附在表面Cu原子上,而H与SO2键合后共同远离表面。
英文摘要：
The co-adsorption behaviors of SO2 and H2 O on face-centered cubic Cu（100） ideal surface were studied using the GGA-r PBE method of density functional theory（DFT） with slab models. The optimized structures of single H2 O and SO2 on Cu（100） surface were calculated at the coverage of 0.25 ML（molecular layer） and 0.5 ML. The results show that there was no obvious chemical adsorption of them on Cu（100） surface. The adsorbed structures, adsorption energy and electronic properties including difference charge density, valence charge density, Bader charge analysis and partial density of states（PDOS） of co-adsorbed structures of H2 O and SO2 were investigated to illustrate the interaction between adsorbates and surface. H2 O and SO2 can adsorb on surface of Cu atoms chemically via molecule form at the coverage of 0.25 ML, while H2 O dissociated into OH adsorbed on surface and H bonded with SO2 which keeps away from surface at the coverage of 0.5 ML.
同期刊论文项目
同项目期刊论文
The Corrosion Behavior of Magnesium Alloy AZ31 in Hot and Dry Atmospheric Environment in Turpan, Chi
The Electrochemical Behavior and Characteristics of Passive Film on 2205 Duplex Stainless Steel Unde
Simulating Intergranular Stress Corrosion Cracking in AZ31 Using Three-Dimensional Cohesive Elements
Preparation and evaluation of intelligent corrosion inhibitor based on photo-crosslinked pH-sensitiv
期刊信息
位置：