材料科学
甲醇
催化作用
电催化剂
纳米颗粒
复合数
化学工程
活动中心
纳米材料
吸附
密度泛函理论
聚吡咯
氧化还原
无机化学
电极
电化学
纳米技术
复合材料
物理化学
化学
有机化学
聚合物
冶金
计算化学
聚合
工程类
作者
Lijun Duan,Jinhao Xu,Lingzhi Cao,Liying Lu,Likun Zang,Shu‐Xian Hu,Rongpeng Fu,Kai Wang
标识
DOI:10.1021/acsami.4c07065
摘要
, respectively, which are 5.18 and 4.60 times higher than that of the commercial Pt/C catalyst. Density functional theory (DFT) has been employed to simulate the electrical structures of catalyst supports, and the mechanism of the methanol oxidation process has been further analyzed. The heterojunctions of the PPy-C interface could accelerate the electron migration from the electrocatalytic center to the electrodes. The possibility of methanol oxidation has been improved effectively, which can be confirmed by the d-band center and CO adsorption energy on FePt nanoparticles in the DFT calculation results.
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