%0 Journal Article
%T Structures and energetics of H_2O adsorption on the Fe_3O_4(111) surface<br>H2O在Fe3O4 (111)表面吸附的结构及热力学研究
%A YANG Tao
%A WEN Xiao-dong
%A CAO Dong-bo
%A LI Yong-wang
%A WANG Jian-guo
%A HUO Chun-fang
%A <br>杨涛
%A 温晓东
%A 曹东波
%A 李永旺
%A 王建国
%A 霍春芳
%J 燃料化学学报
%D 2009
%I 
%X Water adsorption on the Fetet1-terminated and Feoct2-terminated surfaces of Fe3O4(111) has been calculated at the level of density functional theory(GGA/PBE).On the Fetet1-terminated surface at 1/5 monolayer(ML),the molecular adsorption mode with a hydrogen bond and the heterolytically dissociative mode show the highest stability,whereas the hydronium-ion-like structure OH3+-OH becomes possible at 2/5 ML,followed by the hydrogen-bonded water aggregate.These results agree well with the available experimental...
%K Fe3O4(111)
%K H2O
%K Fe3O4 (111)
%K H2O
%K adsorption
%K DFT<br>吸附
%K 密度泛函理论
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=6579068328FE643F&jid=C6AB115B41BD2F1616ECDB095B69B8ED&aid=D074A52364C27A43FC53C6193DA55AD2&yid=DE12191FBD62783C&vid=42425781F0B1C26E&iid=E158A972A605785F&sid=60E9AACF61B3107F&eid=D8AE57480552698F&journal_id=0253-2409&journal_name=燃料化学学报&referenced_num=0&reference_num=33