| 郭惠霞,闫任翔,席晓华.Pt掺杂氧化石墨烯在酸性介质中催化氧还原反应DFT研究[J].分子催化,2018,32(5):471-480 |
| Pt掺杂氧化石墨烯在酸性介质中催化氧还原反应DFT研究 |
| Oxygen Reduction Reaction Mechanisms on Pt-Doped Graphene Oxide Catalysts in Acidic Medium: DFT Study |
| 投稿时间：2018-09-29 修订日期：2018-10-19 |
| DOI： |
| 中文关键词: 氧还原反应 Pt掺杂氧化石墨烯 O2吸附 反应路径 密度泛函理论 |
| 英文关键词:oxygen reduction reaction Pt-doped graphene oxide O2 adsorption reaction pathways density functional theory |
| 基金项目:甘肃省高等学校科研项目（2018D-03）；甘肃省科技支撑项目（1604GKCA005）；长江学者和创新团队发展计划（IRT1283）资助 |
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| 中文摘要: |
| 目前Pt基催化剂被公认为是最高效的氧还原催化剂.我们采用了密度泛函理论研究了Pt掺杂5种不同氧化石墨烯和完美石墨烯在酸性环境中的氧还原反应机理，计算了氧还原反应中间体O2、O、OOH、OH、H2O和H2O2在不同掺杂石墨烯上的吸附性能、反应步骤与反应相对能量变化.结果表明，氧化石墨烯在O2的活化、中间体吸附、掺杂难度（缺陷形成能）、能带带隙以及在反应中相对能量的降低都优于完美石墨烯，我们的工作将有助于为将来在实验中选择和合成氧还原催化剂提供一定的理论指导意义. |
| 英文摘要: |
| Pt-based catalysts have been recognized as the most effective catalysts for oxygen reduction reaction (ORR) in fuel cells. In this work, Density functional theory (DFT) is conducted to study the oxygen reduction reaction(ORR) mechanisms on Pt-doped graphene oxide systems (-COOH, -OH, -O-, -MIX and -MIX2) and perfect graphene electrocatalyst in acidic medium. The adsorptive property of the ORR intermediates (O2, O, OOH, OH, H2O and H2O2) are calculated. Meanwhile, the reaction pathways during the ORR process are simulated and the energy of each reaction is observed. The results show that graphene oxide is superior to perfect graphene in O2 activation, intermediate adsorption, doping difficulty (defect formation energy), band gap and relative energy reduction in the reaction. This work will help to provide some theoretical guidance for the selection and synthesis of oxygen reduction catalysts in the future. |
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