Yusen Su^1,2*, Andy Berbille^1,2*, Xiao-Fen Li^1,3*, Jinyang Zhang^1,2*, MohammadJavad PourhosseiniAsl^1*, Huifan Li^1,4*, Zhanqi Liu^1,5*, Shunning Li^6*, Jian-Bo Liu^3*, Laipan Zhu^1,2*, Zhong Lin Wang^1,2,7,8*

1 Beijing Institute of Nanoenergy and Nanosystems, Chinese Academy of Sciences, Beijing 101400, PR China.

2 School of Nanoscience and Technology, University of Chinese Academy of Sciences, Beijing 100049, China

3 China Key Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China

4 Center on Nanoenergy Research, School of Physical Science and Technology, Guangxi University, Nanning 530004, China

5 School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China

6 School of Advanced Materials, Shenzhen Graduate School, Peking University, Shenzhen, 518055, China

7 Yonsei Frontier Lab, Yonsei University, Seoul 03722, Republic of Korea

8 School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0245, USA

* Corresponding authors emails: suyusen@binn.cas.cn, andyberbille@binn.cas.cn, xf-li19@mails.tsinghua.edu.cn, zhangjinyang@binn.cas.cn, pourhosseini@pku.edu.cn, lihuifan@binn.cas.cn, liuzhq21@lzu.edu.cn, lisn@pku.edu.cn, jbliu@mail.tsinghua.edu.cn, zhulaipan@binn.cas.cn, zhong.wang@mse.gatech.edu

DOI10.24435/materialscloud:bv-01 [version v1]

Publication date: May 08, 2024

How to cite this record

Yusen Su, Andy Berbille, Xiao-Fen Li, Jinyang Zhang, MohammadJavad PourhosseiniAsl, Huifan Li, Zhanqi Liu, Shunning Li, Jian-Bo Liu, Laipan Zhu, Zhong Lin Wang, Reduction of precious metal ions in aqueous solutions by contact-electro-catalysis, Materials Cloud Archive 2024.69 (2024), https://doi.org/10.24435/materialscloud:bv-01

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
O2+Atactic_PP.zip MD5md5:3784936a066c092d76705cd519f97f71	2.5 KiB	Position of the atoms for the calculation of adsorption energy of O2 on Atactic Polypropylene initial (POSCAR) and Final (CONTCAR)
O2+Isotactic_PP.zip MD5md5:c804f988d24af72f796178ab57df917b	2.5 KiB	Position of the atoms for the calculation of adsorption energy of O2 on Isotactic Polypropylene initial (POSCAR) and Final (CONTCAR)
O2+Syndiotactic_PP.zip MD5md5:edba03a71abb11e2e9590921d2875e5d	2.5 KiB	Position of the atoms for the calculation of adsorption energy of O2 on Syndiotactic Polypropylene initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Pd_Position1.zip MD5md5:e1abb176869306ca52faa101ab86bebc	1.7 KiB	Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Palladium in position 1, initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Pd_Position2.zip MD5md5:7347a73e196f38aec5d3c027797eb060	1.7 KiB	Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Palladium in position 2, initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Au_Position1.zip MD5md5:2b473ee48482cbfb24ce048386e845f1	1.9 KiB	Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Gold in position 1, initial (POSCAR) and Final (CONTCAR)
O2+PTFE+Au_Position2.zip MD5md5:795abc72a40819616ca43479a158059a	3.1 KiB	Position of the atoms for the calculation of adsorption energy of O2 on Polytetrafluoroethylene, in presence of Gold in position 2, initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Shorter.zip MD5md5:2d00e0bef2571c7568bb93dbc88cc3b9	2.5 KiB	Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetrafluoroethylene and the energy level of the Pi bond of O2 from a SHORTER distance initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Short.zip MD5md5:a045cc27ef9310a8aa9df3e1a431f505	2.0 KiB	Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetraflyoroethylene and the energy level of the Pi bond of O2 from a SHORT distance, initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Long.zip MD5md5:024169a94ab93334b8fda8dc8bf13e0d	1.8 KiB	Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetrafluoroethylene and the energy level of the Pi bond of O2 from a LONG distance, initial (POSCAR) and Final (CONTCAR)
dE(PTFEvsO2)_dO--F Longer.zip MD5md5:496706ba49ebd4020cda3000c488adcc	1.8 KiB	Position of the atoms for the calculation of the energy difference between the HOMO energy level Polytetrafluoroethylene and the energy level of the Pi bond of O2 from a LONGER distance, initial (POSCAR) and Final (CONTCAR)

License

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External references

Keywords

contact electrification catalysis contact-electro-catalysis VASP