过电位
析氧
赤铁矿
电子转移
密度泛函理论
方向(向量空间)
化学
化学物理
曲面(拓扑)
氧气
材料科学
结晶学
物理化学
计算化学
电化学
几何学
矿物学
电极
有机化学
数学
作者
Xueqing Zhang,Chonglong Cao,Anja Bieberle‐Hütter
标识
DOI:10.1021/acs.jpcc.6b10553
摘要
The sensitivity of the surface orientation on photoelectrochemical water oxidation has recently been reported by experimental studies. However, a detailed theoretical understanding is still missing. Density functional theory + Hubbard U (DFT + U) calculations are therefore carried out in order to investigate the oxygen evolution reaction (OER) on hematite (Fe2O3) surfaces for five surface orientations, namely (100), (210), (101), (021), and (211). The free energies of four proton-coupled electron transfer steps and the OER overpotential were calculated, and the trend in activity was analyzed. For the (100) orientation, two adsorbate–adsorbate distances were studied. Interestingly, a very low overpotential of 0.52 V was found for the (100) surface with a bridge site (adsorbate on a bridge of two Fe atoms) configuration that benefited from adsorbate–adsorbate interactions.
科研通智能强力驱动
Strongly Powered by AbleSci AI