Due to the strong surface energy and polarity, ZnO nanoparticles
are prone to adsorbing the OH groups dissociated from water in the
air, leading to easy agglomeration and hence deteriorating the dispersion
of ZnO in composites. In this work, it has been theoretically and
experimentally demonstrated that doping with lower electronegativity
metallic ions is an effective strategy to suppress the agglomeration
of ZnO nanoparticles. By calculating the adsorption energies and electronic
structures of OH/M-doped ZnO configurations (M = Li+, Cu2+, Al3+), it was found that metallic ion doping
with a lower electronegativity (in comparison to that of the host
Zn2+) can efficiently reduce the adsorption of OH groups
on the ZnO surface due to the lower effective bond order of M–O
bonds. Guided by the theoretical results, various M-doped ZnO nanoparticles
(M = Li+, Cu2+, Al3+) were prepared
and characterized by X-ray photoelectron spectroscopy and a laser
particle sizer, which confirmed that the lower the electronegativity
of dopants, the lower the OH groups’ adsorbed amounts and aggregate
sizes of M-doped ZnO nanoparticles. This work provides a general avenue
to design the composition of M-doped ZnO nanoparticles for suppressing
agglomeration and enhance the dispersion of ZnO in composites.