甲醛分子在羟基化TiO_2-B(100)面吸附的第一性原理研究  

First Principles Study of HCHO Adsorption on Hydroxylated TiO_2-B(100) Surfaces

作　　者：刘华忠 罗春霞[2] LIU Huazhong;LUO Chunxia(Huanggang Normal University, Huanggang,Hubei 438000,China;Wuhan Donghu University,Wuhan,Hubei 430212,China)

机构地区：[1]黄冈师范学院,湖北黄冈438000 [2]武汉东湖学院基础课部,湖北武汉430212

出　　处：《计算物理》2019年第3期363-378,共16页Chinese Journal of Computational Physics

基　　金：武汉东湖学院自然科学基金(2017dhzk010);湖北省教育厅科研计划项目(B2017296);湖北省科技厅自然科学基金(2018CFC876)资助项目

摘　　要：利用第一性原理研究TiO_2-B表面上甲醛分子(HCHO)与氧桥位羟基(BH)、钛顶位羟基(TH)共吸附时羟基基团对HCHO分子吸附的影响.结果表明:这两种羟基的存在对HCHO在清洁和羟化表面形成多种化学吸附构型产生不同影响.与HCHO分子共吸附时,氧桥位羟基弱化HCHO的吸附;而钛顶位羟基强化HCHO的吸附,且在不同面积超胞上均能显著强化其吸附.利用电子结构分析不同吸附的内在机制,为理解HCHO分子与TiO_2基材料表面的相互作用提供新的视角.Co-adsorption of formaldehyde(HCHO) with hydroxyl groups on both clean and hydroxylated TiO2-B(100) surfaces with terminal and bridging hydroxyl groups is investigated by using first-principles method. The hydroxyl groups was found to affect chemisorption configurations of HCHO on both clean and hydroxylated TiO2-B(100) surfaces. It indicates that bridging hydroxyl on most adsorption sites near to HCHO weakens adsorption of HCHO, while terminal hydroxyl on most adsorption sites facilitates it. Investigation of hydroxyls on HCHO in different periodicities shows that terminal hydroxyl usually has significantly facilitated on adsorption of H2O in larger periodicity, while bridging hydroxyl does not have this trend. This unique mechanism provides a novel angle to understand interaction of HCHO with hydroxylated TiO2 surface.

关 键 词：第一性原理 甲醛 羟基 TiO2-B 

分 类 号：O647.32[理学—物理化学]