@article{Zhu2025, 
author = {Changyan Zhu and Ao Yang and Xiangyu Guo and Zhongmin Su and Thomas Frauenheim and Min Zhang},
title = {Boost CO2 electroreduction toward methane and ethanol via two-dimensional antiferromagnetic Mn2B7 monolayer},
year = {2025},
journal = {Nano Research},
volume = {18},
number = {8},
pages = {94907568},
keywords = {unpaired electrons, CO2 activation, electrocatalysis, Mn2B7 monolayer, CH4 and CH3CH2OH products},
url = {https://www.sciopen.com/article/10.26599/NR.2025.94907568},
doi = {10.26599/NR.2025.94907568},
abstract = {The discovery of efficient catalysts with suitable electronic states for CO2 activation is critical for advancing CO2 electrochemical reduction (CO2ER). However, due to chemical inertness of CO2, seldom materials exhibit such characteristics without modification. Herein, we employ density functional theory (DFT) computations to demonstrate that an intrinsic antiferromagnetic Mn2B7 monolayer characterized by alternating spin alignment prevents the complete filling of either spin-up or spin-down orbitals. This unique electronic structure provides unpaired  dz2 electrons to activate CO2 and facilitate its conversion. As a result, Mn2B7 monolayer exhibits superior catalytic selectivity toward CH4 and CH3CH2OH production, with low limiting potentials (−0.43 and −0.45 V) and kinetic energy barriers (< 1.0 eV), significantly outperforming nonmagnetic Fe2B7, Ru2B7, and Os2B7 monolayers. This study demonstrates the crucial role of adjacent antiferromagnetic unpaired  dz2 electrons in CO2 adsorption, activation, and conversion, providing new insights into the design of highly efficient CO2ER catalysts.}
}