DFT study on the interaction of HCHO molecule with S-doped TiO_(2) (001) surface without and with water and oxygen molecules  

作　　者：Guofei Wu Cuihua Zhao Xi Zhou Jianhua Chen Yuqiong Li 

机构地区：[1]School of Resources,Environment and Materials,Guangxi University,Nanning,530004,China [2]Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials,Guangxi University,Nanning,530004,China

出　　处：《Journal of Materiomics》2019年第4期558-566,共9页无机材料学学报（英文）

基　　金：supported by Guangxi Natural Science Foundation(No.2017GXNSFAA198247).

摘　　要：The interactions of formaldehyde(HCHO)molecule with S-doped anatase TiO_(2)(001)surface without and with water and oxygen were studied by density functional theory(DFT).The adsorption energy of HCHO adsorption on S-doped TiO_(2) surface with water and oxygen(-709.62 kJ/mol)is much larger than that without water and oxygen(-312.14 kJ/mol).For HCHO adsorption system without water and oxygen,one CeH bond of HCHO molecule is broken.The oxygen and carbon atoms of HCHO are bonded to the titanium and sulfur atoms of SeTiO_(2) surface,respectively,and form a CH_(2)OS structure.For the system with water and oxygen,H_(2)O and HCHO molecules are both dissociated.HCHO molecule not only interacts with TiO_(2) surface,but also combines with O_(2) molecule.Two CeH bonds of HCHO are broken,one hydrogen atom(H1)is bonded to the sulfur atom(S)of TiO_(2) surface doping,while another hydrogen atom(H_(2))is bonded to the O atom(O_(2))of O_(2) molecule.The remaining CeO bond can be oxidized to form CO_(2) in subsequent action by oxygen from the atmosphere.The surface doping of sulfur have significant impact on the degradation of HCHO molecule on anatase TiO_(2)(001)surface with H_(2)O and O_(2).

关 键 词：TiO_(2)(001)surface S surfacedoping Formaldehyde adsorption H_(2)O+O_(2) DFTB 

分 类 号：O64[理学—物理化学]