电场条件下Mn掺杂石墨烯催化氧化CO的理论研究
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- 英文论文题名：DFT investigation of external electric field catalyzed CO oxidation on Mn-doped graphene
- 论文作者：徐先燕 ; 郭会时 ; 赵存元
- 英文论文作者：Xian-Yan Xu ; Huishi Guo ; Cunyuan Zhao ; College of Chemistry and Environmental Engineering ; Shaoguan University ; MOE Key Laboratory of Bioinorganic and Synthetic Chemistry ; School of Chemistry and Chemical Engineering ; Sun Yat-Sen University
- 年：2016
- 作者机构：韶关学院化学与环境工程学院;中山大学化学与化学工程学院;
- 论文关键词：电场 ; Mn掺杂石墨烯 ; CO氧化 ; 密度泛函理论
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第三十七分会：纳米催化
- 语种：中文
- 分类号：O643.31
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第三十七分会 ; 纳米催化
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：103k
- 原文格式：D
- 会议级别：全国
摘要
电场是一种能有效调控石墨烯性质的常见手段。本文通过考察电场条件下Mn掺杂石墨烯催化氧化CO的活性变化来探讨电场在调控石墨烯催化活性的潜在应用价值。研究结果表明,在无电场条件下,Mn掺杂石墨烯催化氧化CO的能垒为0.72 eV;而施加垂直于石墨烯平面的电场时,Mn掺杂石墨烯对CO氧化反应的催化活性发生改变。在正电场条件下,Mn掺杂石墨烯催化CO氧化的能垒升高,如1.00 V/?正电场条件下,能垒升高为1.05 eV;而负电场条件下,其能垒降低,如0.75 V/?,能垒降低为0.52 eV。负电场能实现对Mn掺杂石墨烯催化CO氧化活性提高的原因归结于负电场能促使氧气分子中O-O键的活化。
As reported electric field is an effective approach to modify the properties of graphene, an investigation of CO oxidation on Mn-doped graphene with or without electric field has been explored. The results shows the overall energy barrier of 0.72 e V is required to overcome for CO oxidation on Mn-doped graphene when free of electric field. While it increases with a positive electic field perpendicular with Mn-doped graphene and decreases with a negative electrical field, like 1.05 eV with an positive electrical field of 1.00 V/? and 0.52 eV for the negative of 0.75 V/?. The reason for promotion of CO oxidation with the external negative electric field on Mn-doped graphene is that the external negative electric field causes the activation of O-O bond in oxygen molecule.
As reported electric field is an effective approach to modify the properties of graphene, an investigation of CO oxidation on Mn-doped graphene with or without electric field has been explored. The results shows the overall energy barrier of 0.72 e V is required to overcome for CO oxidation on Mn-doped graphene when free of electric field. While it increases with a positive electic field perpendicular with Mn-doped graphene and decreases with a negative electrical field, like 1.05 eV with an positive electrical field of 1.00 V/? and 0.52 eV for the negative of 0.75 V/?. The reason for promotion of CO oxidation with the external negative electric field on Mn-doped graphene is that the external negative electric field causes the activation of O-O bond in oxygen molecule.
引文
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