Zeyuan Tang

Zeyuan Tang
Aarhus University | AU · Department of Physics and Astronomy

Doctor of Philosophy

About

12
Publications
1,257
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258
Citations

Publications

Publications (12)
Article
Context. Fragmentation is an important decay mechanism for polycyclic aromatic hydrocarbons (PAHs) under harsh interstellar conditions and represents a possible formation pathway for small molecules such as H 2 , C 2 H 2 , and C 2 H 4 . Aims. Our aim is to investigate the dissociation mechanism of superhydrogenated PAHs that undergo energetic proce...
Article
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growth of carbonaceous dust grains in the interstellar medium (ISM). The on-surface synthesis of graphene and the growth of carbonaceous dust grains in the ISM require the che...
Preprint
Full-text available
We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential (GAP) formalism and is based on a the smooth overlap of atomic positions descriptor with sparsification in terms of a reduced number of local environments using mini-batch $k$-means. The model is im...
Preprint
Full-text available
Fragmentation is an important decay mechanism for polycyclic aromatic hydrocarbons (PAHs) under harsh interstellar conditions and represents a possible formation pathway for small molecules such as H2, C2H2, C2H4. Our aim is to investigate the dissociation mechanism of superhydrogenated PAHs that undergo energetic processing and the formation pathw...
Preprint
Full-text available
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growth of carbonaceous dust grains in the interstellar medium (ISM). The on-surface synthesis of graphene and the growth of carbonaceous dust grains in the ISM require the che...
Article
Functionalization of graphene on Ir(111) is a promising route to modify graphene by chemical means in a controlled fashion at the nanoscale. Yet, the nature of such functionalized sp³ nanodots remains unknown. Density functional theory (DFT) calculations alone cannot differentiate between two plausible structures, namely true graphane and substrate...
Article
Electrochemical reducing CO2 to carbon-containing fuels possesses the potential to solve the environment issues caused by excess CO2 in the atmosphere. Herein, we introduce a ternary Au-CDots-C3N4 electrocatalyst for efficiently reducing CO2 to CO. The ternary catalyst exhibited significantly enhanced activity and stability for CO2 electroreduction...
Article
The hydrogen evolution reaction (HER) is a fundamental electrochemical reaction to produce hydrogen gas from the electrolysis of water, and has been regarded as an attractive solution to many energy challenges. In the past few decades, platinum has been widely demonstrated to split water to hydrogen gas at high reaction rates and low overpotential....
Article
The demand for catalyst with higher activity and higher selectivity is still a central issue in current material science community. On the basis of first-principles calculations, we demonstrate that the catalytic performance of the Pd-TiO2 hybrid nanostructures can be selectively promoted or depressed by choosing the suitable shaped Pd and TiO2 nan...
Article
Surface-supported coupling reactions between 1,3,5-tris(4-formylphenyl)-benzene (TFPB) and aromatic amines has been investigated on Au(111) using scanning tunneling microscopy (STM) under ultrahigh vacuum (UHV) conditions. Upon annealing to moderate temperatures, various of products, involving the discrete oligomers and the surface covalent organic...
Article
Full-text available
Recently, borophene was reported to be produced on silver surfaces. We employed density functional theory and electronic transport calculations to investigate the stabilities, electronic structures and transport properties of borophene nanoribbons. The stability of a borophene nanoribbon increases with its width and only the lined-edged borophene n...

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