@article{Wang2025, 
author = {Peng Wang and Linmeng Wang and Liping Liu and Zhixin Lin and Zhiyong Zhao and Hongyi Gao and Liguo Zhang and Xiaowei Zhang and Ge Wang and John T. S. Irvine},
title = {Regulation of d-band centers in layered double hydroxide nanocages through Zn doping for improved photocatalytic CO2 reduction},
year = {2025},
journal = {Nano Research Energy},
volume = {4},
pages = {e9120191},
keywords = {oxygen vacancy, d-band center, Zn doping, CO2 activation, overall CO2 photoreduction},
url = {https://www.sciopen.com/article/10.26599/NRE.2025.9120191},
doi = {10.26599/NRE.2025.9120191},
abstract = {Efficient photocatalytic CO2 reduction to valuable fuels is an ideal strategy for addressing the energy and environmental crisis. Herein, we developed the Zn-incorporated hollow nanocages, assembled by NiCo-layered double hydroxide ultrathin nanosheets (NiCoZnx-LDH), as highly efficient photocatalysts. Spectroscopic characterization and theoretical calculations demonstrate that Zn doping leads to an upshift of the d-band center of Ni-Co dual sites, increasing unoccupied antibonding orbitals and enhancing the binding strength of adsorbates. Therefore, NiCoZn0.10-LDH with the upgrade of d-band shows a lower ·CO2– formation energy, resulting in a more effective stabilization of the rate-limiting ·CO2– intermediate. This boosts the overall CO2 photoreduction performance over NiCoZn0.10-LDH, resulting in a high CO yield of 158.1 μmol·g–1·h–1 with 92.1% selectivity. Our findings enrich the fundamental understanding of the CO2 activation mechanism and provide additional insights into the d-band center theory to enhance the photocatalytic activity for overall CO2 reduction.}
}