2024年6月15日 · As a result, FeP/CoP-2D exhibits excellent OER performance with an overpotential of only 247 mV at a current density of 10 mA cm −2 and excellent stability at high current density (50 h). In addition, density-functional theory (DFT) calculations showed that the construction of p-n heterostructures indeed reduces the adsorption energy of FeP ...

2024年11月11日 · Trace Fe doping facilitates the construction of abundant Fe 2 P/CoP heterojunctions, effectively modulates the charge distribution at the interface, and consequently enhances the OER/HER catalytic efficiency of CoP nanoFCs. DFT calculations indicate that the CoP/Fe 2 P heterojunction interface has a higher d-band center and greater local charge ...

2024年8月15日 · Density functional theory (DFT) calculations complement the experimental findings by revealing that the enhanced activity arises from the optimized nearby electronic structure resulting from the co-doping of Ru and Mn.

The Ru sub-nanoclusters confined on the CoP/Ni2P herterogenous structure show superior electrocatalytic performance for pH-universal HER and alkaline OER. In situ Raman and DFT calculations reveal th...

2019年11月26日 · Transition-metal phosphides have been shown to be promising electrocatalysts in water for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). To maximize reactivity toward both entails limiting the catalyst size while maintaining reactivity and avoiding aggregation.

3 天之前 · 因此，研究者致力于通过金属掺杂和缺陷工程等手段优化NiFeOOH的电子结构和吸附能力，以提高其OER性能。 原理. 研究基于 密度泛函理论 （DFT）计算，揭示了Co掺杂和Cr空位对NiFeOOH中Ni和Fe位点的协同优化机制。计算结果表明，Co掺杂可显著增强Ni位点的吸附能力 ...

2024年10月8日 · Based on the adsorption–desorption thermodynamics and kinetics, density functional theory (DFT), ab initio molecular dynamics (AIMD) simulations and in situ spectroscopic characterization intuitively provide the configuration evolution process of CoP-based catalysts from the atomic scale, which mainly includes: OH − adsorption, spontaneous proto...

2024年4月3日 · 研究发现，掺杂位置的oer和相邻掺杂原子位置的oer影响较大。 理论研究表明，Fe、Rh和Ir的取代掺杂激活了掺杂原子附近的Co原子，使性能有了明显的提高。

Developing active multifunctional electrocatalysts composed of earth-abundant and cheap elements is an urgent demand in energy conversion applications. This study presents a facile approach for the...

2024年10月13日 · 痕量 Fe 掺杂有助于构建丰富的 Fe2P/CoP 异质结，有效调节界面处的电荷分布，从而提高 CoP 纳米燃料电池的 OER/HER 催化效率。DFT 计算表明，CoP/Fe2P 异质结界面具有更高的 d 带中心和更大的局部电荷密度。