@article{Liu2025, 
author = {Yuan Liu and Muhe Li and Rong Li and Yuchang Qing and Long Wang and Bingbing Fan},
title = {Orbital hybridization and charge distribution modulation in MOF-derived carbon materials for tailored electromagnetic attenuation},
year = {2025},
journal = {Journal of Advanced Ceramics},
volume = {14},
number = {11},
pages = {9221189},
keywords = {metal-organic frameworks (MOFs), magnetic loss, electromagnetic wave absorption, interfacial polarization, conductance loss},
url = {https://www.sciopen.com/article/10.26599/JAC.2025.9221189},
doi = {10.26599/JAC.2025.9221189},
abstract = {Despite the extensive research conducted on dielectric–magnetic coupling in metal-organic frameworks (MOF)-derived absorbers, the underlying mechanisms associated with defects, interfaces, and orbital hybridization remain inadequately investigated. To address this, we developed coral-like MOF-derived nickel–phosphorous@carbon (NP@C) nanocomposites by adjusting the pyrolysis temperature, revealing for the first time the link between structure and electromagnetic (EM) performance. The composite features nickel phosphide nanoparticles (Ni12P5 core/Ni2P shell) embedded in an amorphous carbon matrix, where a unique crystal orientation and interfacial coupling enhance EM wave dissipation. The calculations show that charge transfer (0.66e) at the C–Ni12P5 interface increases conductance loss, whereas the C–Ni2P–Ni12P5 heterostructure generates interfacial polarization and defect states via negative charge transfer (0.20e), synergistically enhancing dielectric and magnetic loss. Electronic structure analysis revealed that sharp Ni 3d orbital peaks near the Fermi level coexist with broad carbon matrix peaks, enabling both conductive and spin-related magnetic loss mechanisms. The NP@C nanocomposite achieves a reflection loss of −54.1 dB and an effective absorption band covering 4.1 GHz at a thin thickness of 1.37 mm. This study clarifies the atomic- and electronic-level EM response mechanisms of MOF-derived carbon materials, offering new insights for designing high-performance absorbers.}
}