双功能
密度泛函理论
催化作用
极化(电化学)
吉布斯自由能
氢
材料科学
化学物理
吸附
氧化物
磁场
合理设计
化学
自旋极化
析氧
双功能催化剂
氧气
歧化
电荷密度
磁性
凝聚态物理
费米能级
物理化学
顺磁性
工作(物理)
纳米技术
态密度
无机化学
计算化学
磁铁
作者
Hang Xu,Linglong Hu,Ji Qi,Zhengjia Wang,Daming Yang,Weiming Lü,Ming Feng
标识
DOI:10.1021/acsami.6c00581
摘要
(FeRh) single-crystal thin-film catalyst and demonstrate distinct asymmetric activity improvement under a 13 kOe magnetic field, ∼40% enhancement for HER and ∼32% for OER. Density functional theory and spin-resolved electronic structure analysis reveal that the field raises spin polarization by 1.2%, enhances density of states near the Fermi level, and accelerates interfacial charge transfer. The asymmetric enhancement stems from a more significant Gibbs free energy reduction for H adsorption than for OH**. Moreover, FeRh follows the oxide pathway mechanism to avoid excessive surface oxyhydroxide passivation, ensuring a stable magneto-responsive catalysis. This work clarifies the fundamental mechanism of asymmetric magnetic field promotion and provides a rational design for magnetically enhanced bifunctional electrocatalysts.
科研通智能强力驱动
Strongly Powered by AbleSci AI