JAPC  >> Vol. 6 No. 2 (May 2017)

    Density Functional Theory Investigation of Oxygen Evolution Reaction on the NiFe-LDHs (100) Surface

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田 阳,毕永民,秦邦昌:北京化工大学,北京

水滑石氧气析出反应密度泛函理论LDHs Oxygen Evolution Reaction Density Functional Theory


本文采用第一性原理密度泛函理论研究了NiFe层状双氢氧化物析氧反应的机理,针对NiFe-LDHs (100)晶面暴露出来的不同金属作为催化反应的位点,计算了各基元反应的吉布斯自由能,推算出不同金属作为位点的过电位。Fe作为OER的催化位点过电位是0.703 eV,Ni作为OER的催化位点过电位是0.985 eV,通过比较过电位大小,发现0.703 eV更低一些,催化反应更容易实现。并且根据态密度图可以分析出Fe的电子传输能力更强。Fe原子作为OER催化位点的活性比Ni原子好。

In the work, First principles periodic Density functional theory (DFT) calculations were used to investigate the electrochemical oxygen evolution reaction (OER) on NiFe layered double hydrox-ide, NiFe-LDHs (100) surface were exposed different metals, Fe and Ni as the sites of catalytic re-action respectively. The Gibbs free energy of each elementary reaction was calculated and the overpotential of different metals was deduced. When Fe atoms as the OER catalytic sites, the overpotential is 0.703 eV, when Ni atoms as OER catalytic sites, the overpotential is 0.985 eV. By comparing the value of overpotential, catalytic reaction is easier to achieve when the overpoten-tial is 0.703 eV. According to the density of state, it can be concluded that the electron conductivity of Fe is stronger, so the effect of Fe atoms as the OER catalytic activity site is better than Ni atoms.

田阳, 毕永民, 秦邦昌, 李亚平. NiFe-LDHs催化氧气析出反应的密度泛函理论研究[J]. 物理化学进展, 2017, 6(2): 75-83. https://doi.org/10.12677/JAPC.2017.62010


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