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首页> 外文期刊>Catalysis science & technology >Kinetics mechanism insights into the oxygen evolution reaction on the (110) and (022) crystal facets of beta-Cu2V2O7
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Kinetics mechanism insights into the oxygen evolution reaction on the (110) and (022) crystal facets of beta-Cu2V2O7

机译：洞察氧动力学机制进化反应(110)和(022)晶体方面的beta-Cu2V2O7

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摘要

The sluggish kinetics for the oxygen evolution reaction (OER) seriously limits the photoelectrochemical (PEC) water oxidation performance of the monoclinic beta-Cu(2)V(2)O(7)which has been identified as a potential photoanode in a PEC cell. Among various strategies for improving the kinetics, tailoring the crystal facets of semiconductors is an effective one which has not been applied on beta-Cu(2)V(2)O(7)so far. We therefore study the OER kinetics mechanism on the (110) and (022) facets of beta-Cu(2)V(2)O(7)using the density functional theory (DFT). On both (110) and (022), the rate-limiting step is the dehydrogenation of the *OH group. The adsorbates (O and OH species) adjacent to the reaction sites are able to facilitate this elementary step. With and without the neighboring adsorbates, *OH dehydrogenation is more kinetically favorable on the (110) facet compared to the (022) surface. In addition, the dissociation of *OOH to form *OO is spontaneous and barrierless in all cases. The product O(2)is easier to desorb from the (110) facet than the (022) surface. Our results suggest that the (110) orientation is more active than (022) for the OER, which will be helpful for tailoring the crystal facets of beta-Cu(2)V(2)O(7)in experiments.
机译：氧气的缓慢的动力学演化反应(OER)严重限制了光电化学(压电)水氧化单斜的性能beta-Cu (2) V (2) O(7)已被确定为一个潜在的光电阳极脉冲涡流细胞。策略提高动力学,裁剪半导体是一种水晶方面一个还没有被应用于有效beta-Cu (2) V (2) O(7)。OER动力学机制(110)和(022)方面的beta-Cu (2) V (2) O(7)使用密度泛函理论(DFT)。脱氢的病原反应步骤*哦。毗邻网站能够反应促进这一基本步骤。邻近的吸附物,*哦脱氢更多活动有利的(110)面相比(022)表面。离解的哦,形成* * OO是自发的在所有情况下,barrierless。容易使解除吸附比(110)方面(022)表面。方向比(022)更加活跃OER,这将有利于调整的水晶方面beta-Cu (2) V (2) O (7)实验。

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