2020年5月1日 · To enable on-demand, decentralized production of H 2 O 2 using renewable electricity 6, 8, 9, 10, 11, 12, electrochemical H 2 O 2 synthesis through a selective 2-electron (2e −) oxygen reduction...

2021年7月9日 · DFT calculations reveals the B doped at single vacancy has nearly-zero overpotential, while molecule dynamics at constant potential indicates that the energy barrier for 2e − pathway is lower...

2022年8月1日 · Density functional theory (DFT) computations demonstrate that NiN 2 S 2 /BN has the most favorable 2e-ORR catalytic performance with the overpotential of 0.11 V. Especially, the competitive 4e-ORR pathway can be significantly suppressed, as indicated by favorable thermodynamics with more positive Gibbs free energies of O* above 3.52 eV.

2023年7月22日 · Electrocatalytic hydrogen peroxide (H 2 O 2) production via the two-electron oxygen reduction reaction is a promising alternative to the energy-intensive and high-pollution anthraquinone oxidation...

2024年12月6日 · The electrochemical two-electron oxygen reduction reaction (2e- ORR) offers a potentially cost-effective and eco-friendly route for the production of hydrogen peroxide (H2O2). However, the competing 4e- ORR that converts oxygen to water limits the selectivity towards hydrogen peroxide.

2023年12月15日 · The results of DFT calculations indicated that the material containing the P-C bond structure could be an excellent performing catalyst for the 2e-ORR in Cl--containing electrolytes and could be a potential catalyst for the synthesis of H …

2021年4月15日 · The H 2 O 2 electrogeneration performances that are realized using various O-doped carbon catalysts are summarized, and the selectivities of various OGs towards 2e − ORR are discussed based on experimental results and DFT calculations. Additionally, the synergistic effects of O and transition metals on 2e − ORR are systematically reviewed ...

2024年12月6日 · 电化学2电子氧还原反应（2e- ORR）为制备H2O2提供一种价格优势且环境友好的途径，但是由于存在竞争性的生成H2O的4e- ORR反应，限制了生成H2O2的选择性。 因此，如何在低电压下得到高H2O2选择性仍然是个挑战。 有鉴于此，奥克兰大学Geoffrey I.N. Waterhouse、王子运等基于第一性原理DFT理论计算的结果，发现调控Co单原子的第一配位球能够降低*OOH吸附强度，促进H2O2选择性。 本文要点： （1） 通过将Co-N-C催化剂的Co …

2024年8月1日 · 基于密度泛函理论（Densityfunctionaltheory，DFT）得到的火山图显示，在电催化2e?ORR中碳负载镍基催化剂（Ni@NC）靠近火山图顶点，表明Ni@NC在2e?ORR中具有巨大潜力，然而Ni@NC仍存在Ni位点与关键中间体*OOH吸附强度不佳的问题。

2019年9月5日 · Shifting electrochemical oxygen reduction towards 2e – pathway to hydrogen peroxide (H 2 O 2), instead of the traditional 4e – to water, becomes increasingly important as a green method for H 2 O...