• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Sulfur doped graphene as a promising metal-free electrocatalyst for oxygen reduction reaction: a DFT-D study
【24h】

Sulfur doped graphene as a promising metal-free electrocatalyst for oxygen reduction reaction: a DFT-D study

机译：DFT-D研究表明，硫掺杂石墨烯是一种有希望的无氧还原反应的电催化剂。

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

As an efficient metal-free catalyst, graphene doped with heteroatoms is highly active in promoting electrochemical oxygen reduction reaction (ORR). The detailed kinetic and thermodynamic behaviors of the entire ORR process on sulfur doped monovacancy graphene (SGV), as well as the original mechanism are investigated by the dispersion-corrected density function theory (DFT-D) calculations. It is found that the SGV is rather stable and the sulfur dopant is probably the active center. There are two proposed ORR pathways by kinetic process: the dissociation of OOH and the hydrogenation of OOH with the rate-determining steps of 0.75?eV and 0.62 eV, respectively. And the Gibbs free energy diagram of the entire ORR indicates that the dissociation of OOH is precluded, because the process of reduction step of O into OH is endothermic, while the hydrogenation of HOOH is the most favorable pathway even at high potential of 0.86 V. Our DFT-D simulation suggests that the SGV would be an efficient electrocatalyst for ORR.
机译：作为一种有效的无金属催化剂，掺杂杂原子的石墨烯在促进电化学氧还原反应（ORR）中具有很高的活性。通过色散校正后的密度函数研究了整个ORR过程对硫掺杂单空位石墨烯（SG V ）的动力学和热力学行为，以及其原始机理。理论（DFT-D）计算。发现SG V 相当稳定，硫掺杂剂可能是活性中心。通过动力学过程提出了两种ORR途径：OOH的解离和OOH的氢化，其速率决定步骤分别为0.75？eV和0.62eV。整个ORR的吉布斯自由能图表明排除了OOH的解离，因为O还原成OH的过程是吸热的，而即使在0.86 V的高电势下，HOOH的氢化也是最有利的途径。我们的DFT-D模拟表明SG V 将是ORR的有效电催化剂。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号