Zeyuan Tang

Aarhus University | AU · Department of Physics and Astronomy

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...

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...

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model requires an efficient method for the generation of training data. Here, we apply an accurate and efficient pr...

We present gas-phase infrared (IR) spectra of protonated dihydropentacene, the hydrogen functionalised form of the linear, catacondensed, polycyclic aromatic hydrocarbon (PAH), pentacene. Experimental IR spectra are obtained by IR multiple-photon dissociation spectroscopy measurements, while density functional theory calculations provide theoretica...

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model requires an efficient method for the generation of training data. Here we apply an accurate and efficient pro...

We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential 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 implemen...

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...

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...

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...

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...

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...

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....

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...

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...

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...