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中文摘要：
掺杂是调制graphene催化特性的有效方法 .掺杂的石墨烯,因其具有对氧还原反应具有较高的活性,而作为一种新型高效质子交换膜燃料电池阴极材料.采用包含色散力校正的第一性原理的密度泛函理论方法 （DFT-D）系统的研究了O2在CrN4掺杂的石墨烯上的吸附和氢化特性.结果表明：（1）O2倾向于以side-on模式吸附在Cr顶位,形成O-Cr-O三元环结构,吸附能为1.75 e V;（2）O2在Cr N4-Gra上更倾向于直接分解成O＋O,并进一步氢化为O＋OH,反应的限速步为O2的分解,相应的反应势垒为0.48 e V.
英文摘要：
Doping is a useful method to modulate the catalytic properties of graphene.Doped graphene,for its high oxygen reduction reaction activity,is a new and efficient cathode material of proton exchange membrane fuel cell.The O2 adsorption and hydrogenation properties on the Cr N4 doped graphene are investigated from the dispersion-corrected density functional theory（ DFT-D） method.It is found that：（ 1） O2 prefers to stay on the top of the Cr with the side-on configuration,forming the O-Cr-O three member ring;（2） the direct decomposition of O2 into O ＋ O on the CrN4-Gra is preferable,and the atomic O is subsequently hydrogenated into O＋ OH.The corresponding reaction rate-limiting step is the decomposition of the O2 with the reaction barrier of0.48 e V.
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