Selective hydrogenation of α, β-unsaturated aldehydes to unsaturated alcohols is a
challenging class of reactions, yielding valuable intermediates for the production of …

Currently, the elemental monolayer materials attracted great interest among the research
communities due to their stability, selectivity, and sensitivity towards hazardous vapour or …

In this work, the functionalization of Acrolein on the Nickel-doped Zn 6 O 6 (A-NiZn 5 O 6)
nanocluster with different adsorption configurations (C, M 1 & M 2) as the π conjugated …

The adsorption of acrolein (AC) onto the surface of B 36 borophene nanosheet was studied
using dispersion-corrected density functional theory (DFT). The structural and electronic …

The density functional B3LYP was utilized for scrutinizing the effect of Ag-decoration on the
sensing ability of an aluminum phosphide nanotube (AlPNT) to detect acrolein (AC). The …

A high-flux molecular beam setup has been used to characterize the kinetics of the steady-
state catalytic hydrogenation of unsaturated aldehydes, specifically of crotonaldehyde …

Using ab initio calculations, we have investigated the adsorption of both S-cis and S-trans
isomers of acrolein, crotonaldehyde, and cinnamaldehyde on the Pt (111) surface at low and …

采用密度泛函理论研究了M (M= In, Ir) 原子修饰的M-Au (111) 合金表面的稳定性,
并选其最优模型探讨了合金表面的活性及其对巴豆醛的吸附. 合金的几何构型 …

The stability of M-Au (111) surfaces modified by M (M= In, Ir) was investigated using density
functional theory. The most favorable model was selected to explore the chemical reactivity …

The adsorption behavior of cinnamaldehyde on icosahedral Au13 and Pt13 clusters was
investigated by density functional theory with the Perdew-Burke-Ernzerh of generalized …