Comparing electrochemical and biological water splitting
Comparing electrochemical and biological water splitting
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DOI：
10.1021/jp077210j
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发表时间：
2007-12-27
影响因子：
3.7
通讯作者：
Norskov, J. K.
中科院分区：
文献类型：
--
作者：
Rossmeisl, J.;Dimitrievski, K.;Norskov, J. K.
在密度泛函理论计算的基础上，我们比较了过渡金属氧化物表面上的水裂解反应中的关键中间体的自由能的光系统II中的Mn簇。尽管酶系统和酸性电解槽的无机催化剂表面的环境非常不同，但催化剂的热化学特征可以直接进行比较。我们建议一个简单的测试热化学最佳催化剂。我们表明，虽然RUO2表面和Mn簇在光系统II是相当接近最佳的，生物催化剂似乎是最好的。
On the basis of density functional theory calculations, we compare the free energies of key intermediates in the water splitting reaction over transition metal oxide surfaces to those of the Mn cluster in photo system II. In spite of the very different environments in the enzyme system and on the inorganic catalyst surface of an acidic electrolysis cell, the thermochemical features of the catalysts can be directly compared. We suggest a simple test for a thermochemically optimal catalyst. We show that, although both the RUO2 surface and the Mn cluster in photo system II are quite close to optimal, the biological catalyst appears to be best.