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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Adsorption of Formic Acid on CH3NH3PbI3 Lead-Halide Organic-Inorganic Perovskites
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Adsorption of Formic Acid on CH3NH3PbI3 Lead-Halide Organic-Inorganic Perovskites

机译：CH3NH3PBI3卤化物有机 - 无机钙酸盐对甲酸的吸附

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摘要

The adsorption kinetics of formic acid (HCOOH) was studied under ultrahigh vacuum (UHV) on lead-halide organic-inorganic perovskites (CH3NH3PbI3) supported on indium-doped tin oxide (ITO). The thin film samples were made at ambient pressure using the common liquid-phase synthesis, but samples were degassed under UHV. We studied real-world samples which do have some carbon impurities. Adsorption and decomposition kinetics were characterized with thermal desorption spectroscopy. Furthermore, samples' composition (including impurities) were inspected under UHV with Auger electron spectroscopy and X-ray photoelectron spectroscopy. Accordingly, formic acid adsorbs molecularly at 100 K but decomposed above 600 K. On ITO or thermally decomposed perovskite samples, formic acid adsorbs only molecularly. The gas-phase species detected are consistent with a decomposition mechanism via the formation of formate (HCOO) and formyl (HCO) intermediates. The perovskite itself also decomposed thermally, but it is stabilized to some extent by the adsorbed formic acid. In addition, density functional theory calculations (DFT) were used to characterize the molecular adsorption pathway of HCOOH as well as the adsorption of various decomposition fragments. Accordingly, molecular formic acid adsorption is facilitated by a Pb-O bond formation between a 5-fold coordinated Pb atom on the surface of the perovskite and the carbonyl O atom of formic acid. Residual water and CO2, present due to the ambient pressure sample synthesis, stabilize molecular formic acid by forming a strong complex with water and weaker bonds with CO2.
机译：甲酸（HCOOH）的吸附动力学上支撑在铟掺杂的氧化锡（ITO）铅 - 卤化物的有机 - 无机钙钛矿（CH3NH3PbI3）超高真空（UHV）下研究。薄膜样品用公共液体相合成在环境压力下制成，但样品UHV下脱气。我们研究现实世界的样本，其确实有一些碳杂质。吸附和分解动力学进行表征与热脱附气体分析。此外，样本的组合物（包括杂质）进行了检查下UHV用俄歇电子光谱法和X射线光电子能谱。因此，甲酸吸附分子在100K但高于600 K.在ITO分解或热分解钙钛矿样品，甲酸仅吸附分子。检测出的气相物质是通过甲酸盐（HCOO）和甲酰基（HCO）的中间体的形成的分解机理一致。钙钛矿本身也发生热分解，但它被稳定在一定程度上由所述吸附甲酸。此外，密度泛函理论计算（DFT）用于表征HCOOH的分子吸附途径以及各种分解片段的吸附。因此，分子的甲酸吸附是由钙钛矿的表面上的5倍协调铅原子和甲酸的羰基氧原子之间的的Pb-O键形成容易。残留的水和CO 2，目前由于环境压力样本合成，通过形成强配合物与水，并用CO2较弱的键稳定分子甲酸。

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