Reduction of precious metal ions in aqueous solutions by contact-electro-catalysis

Contact-Electro-Catalysis is an emerging catalytic principle that takes advantage of exchanges of electrons occurring through contact electrification events at solid-liquid interfaces to initiate or drive the catalysis of redox reactions. In this publication, the authors have proven the ability of various polymer insulators to catalyze the reduction of a wide variety of metal ions in aqueous solution, in both aerobic and anaerobic conditions. This property of the dielectric polymers was employed to design a 1-step method to selectively extract gold from e-waste leachates. In anaerobic conditions, the rate of the reactions increase due to the absence of competition form oxygen for the electrons. The influence of metal ions in solution on the distance between O₂ and the polymer chain of polytetrafluoroethylene was evaluated, as well as the resulting adsorption energy. The effect of tacticity on the ability of polymers such as PP to perform the contact-electro-catalytic reduction of oxygen was also evaluated. The files in this repository contains the position of the atoms before and after relaxation in all cases that were used to conduct the calculations.

接触电催化（Contact-Electro-Catalysis）是一种新兴催化原理，其依托固液界面接触起电过程中产生的电子转移，来引发或驱动氧化还原反应的催化进程。本研究中，作者证实了多种聚合物绝缘体可在有氧与无氧条件下，催化水溶液中各类金属离子的还原反应。研究人员利用该介电聚合物的这一特性，开发出一种一步法工艺，可从电子垃圾浸出液中选择性提取金。在无氧条件下，由于电子无需与氧气竞争，反应速率得以提升。本研究评估了溶液中金属离子对氧气（O₂）与聚四氟乙烯聚合物链之间距离的影响，以及由此产生的吸附能。此外，研究还考察了立构规整度对聚丙烯（PP）等聚合物开展接触电催化还原氧气反应的性能影响。本代码仓库内的文件包含了所有计算场景下，原子在弛豫前后的位置坐标。