Zhe Zhao

Bio: Zhe Zhao is an academic researcher from Dalian Maritime University. The author has contributed to research in topics: Catalysis & Surface modification. The author has an hindex of 2, co-authored 4 publications receiving 9 citations.

Surface Modification of Catalysts via Atomic Layer Deposition for Pollutants Elimination

Abstract: In recent years, atomic layer deposition (ALD) is widely used for surface modification of materials to improve the catalytic performance for removing pollutants, e.g., CO, hydrocarbons, heavy metal ions, and organic pollutants, and much progress has been achieved. In this review, we summarize the recent development of ALD applications in environmental remediation from the perspective of surface modification approaches, including conformal coating, uniform particle deposition, and area-selective deposition. Through the ALD conformal coating, the activity of photocatalysts improved. Uniform particle deposition is used to prepare nanostructured catalysts via ALD for removal of air pollutions and dyes. Area-selective deposition is adopted to cover the specific defects on the surface of materials and synthesize bimetallic catalysts to remove CO and other contaminations. In addition, the design strategy of catalysts and shortcomings of current studies are discussed in each section. At last, this review points out some potential research trends and comes up with a few routes to further improve the performance of catalysts via ALD surface modification and deeper investigate the ALD reaction mechanisms.

A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics

Abstract: Abstract The use of computational modelling and simulation methodologies has grown in recent years as researchers try to understand the atomic layer deposition (ALD) process and create new microstructures and nanostructures. This review article explains and simplifies two simulation methodologies, molecular dynamics and the density functional theory (DFT), in solving atomic layer deposition problems computationally. We believe that these simulation methodologies are powerful tools that can be utilised in atomic layer deposition. DFT is used to solve problems in surface science and catalysis (predicting surface energy, adsorption energy, charge transfer, etc.), semiconductors (band structure, defect bands, band gap, etc.), superconductors (electron–phonon coupling, critical transition temperature), and molecular electronics (conductance, current–voltage characteristics). Molecular dynamics (MD) is used to predict the kinetic and thermodynamic properties of a material. Of interest in this article is a review where different material problems emanating from atomic layer deposition from these fields have been addressed by DFT and MD. Selected publications are discussed where DFT and MD have been successfully applied in atomic layer deposition (and related processes in some instances). The applications of DFT stretch from binding energy calculations of molecules and the solid band structure in chemistry and physics, respectively, computing the electron density up to determining the properties of a many-electron system. Also highlighted in this review study are the challenges that DFT and MD simulations must overcome.