The high potential of the pure and Nb-doped δ-FeOOH (001) surface in the adsorption and degradation of a neurotoxic agent

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-04-10 DOI:10.1016/j.susc.2024.122491

Paulo T.B. Campos , Viviane S. Vaiss , Teodorico C. Ramalho

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Abstract

The adsorption and degradation of the Soman molecule (Pinacolyl methylphosphonofluoridate, C₇H₁₆FO₂P) was investigated using the pure and Nb-doped δ-FeOOH (001) surfaces with density functional theory (DFT) calculations. We verified the Soman molecule adsorb on pure and doped surface through interaction preferably via interaction between phosphoryl oxygen (P = O) and hydroxyl groups from surface. The degradation of the Soman molecule on the δ-FeOOH and Nb-δ-FeOOH (001) surfaces was evaluated by the study of the reaction path, were found one transition state for both surfaces, corresponding to a maximum stretch of F-P = O group from Soman molecule and the bond breaking of hydroxyl group bonded to Fe/Nb. The activation energies found are 16.58 and 8.80 kcal/mol to pure and doped surface, respectively. The obtained products consisted of a negatively charged pinacolyl methylphosphonate molecule and HF molecule adsorbed on the positively charged surface. Both δ-FeOOH and Nb-δ-FeOOH (001) surfaces show great potential to adsorb and degrade the Soman neurotoxic agent, however the presence of Nb further favors the process.

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纯净和掺钕 δ-FeOOH (001) 表面在吸附和降解神经毒剂方面的巨大潜力

通过密度泛函理论（DFT）计算，研究了纯表面和掺钕的δ-FeOOH (001)表面对索曼分子（甲基氟膦酸频哪醇酯，C7H16FO2P）的吸附和降解。我们验证了索曼分子在纯表面和掺杂表面上的吸附作用主要是通过表面的磷酸氧（P = O）和羟基之间的相互作用实现的。通过研究反应路径，评估了 Soman 分子在 δ-FeOOH 和 Nb-δ-FeOOH (001) 表面上的降解情况，发现这两种表面都有一个过渡状态，对应于 Soman 分子中 F-P = O 基团的最大伸展和与 Fe/Nb 结合的羟基的断键。纯表面和掺杂表面的活化能分别为 16.58 和 8.80 kcal/mol。得到的产物由带负电荷的频哪醇甲基膦酸分子和吸附在带正电荷表面上的 HF 分子组成。δ-FeOOH和 Nb-δ-FeOOH (001) 表面都显示出吸附和降解索曼神经毒剂的巨大潜力，但 Nb 的存在进一步促进了这一过程。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.