Zeng's research focuses on computational physical chemistry, with contributions in the areas of thermodynamics and phase transitions of nanoconfined water and ice, water–surface interactions and wetting, gold-cluster science and nanocatalysis, atmospheric reactions, and the computational design of low-dimensional materials.
Low-dimensional ice and ice hydrates In 1997, Zeng predicted a two-dimensional bilayer hexagonal ice structure, later nicknamed the "Nebraska ice," a novel phase of water ice. The prediction was confirmed experimentally by the
Pacific Northwest National Laboratory in 2009 and
Peking University in 2020. This phase is now referred to as two-dimensional ice I. Zeng also proposed theoretical models for one-dimensional ice nanotubes (I–III), "DNA-ice," ferroelectric ice-χ, and two-dimensional amorphous, plastic, twisted (bilayer moiré) and superionic ice phases, thereby expanding the known family of ice structures.
Gold-cluster science and nanocatalysis In 2006, Zeng and his collaborators reported the discovery of the first all-metal cage molecules (Au16-18). He subsequently investigated the size, structure, and catalytic activity relationships of more than 20 gold clusters and developed a unified model to explain the structures of over 70 ligand-protected gold clusters.
Atmospheric reactions Since 2015, Zeng has identified several new chemical reactions occurring on water and cloud droplets, with implications for atmospheric new-particle formation and haze chemistry.
Computational design of low-dimensional materials In 2011, Zeng predicted more than 20 metallic boron
monolayer structures and introduced a systematic naming scheme for these monolayers, including the α, β, χ, and δ series. Two of these, χ3-borophene and β12-borophene, were later confirmed experimentally. == Publications and citations ==