Effect of Mn and Ce oxides on low-temperature NH3-SCR performance over blast furnace slag-derived zeolite X supported catalysts

Promoting effect of Ti addition on three-dimensionally ordered macroporous Mn-Ce catalysts for NH3-SCR reaction: Enhanced N2 selectivity and remarkable water resistance

Mechanism, performance and modification methods for NH3-SCR catalysts: A review

Switching the free radical based peroxydisulfate activation to the nonradical pathway by a chrome shaving–derived biochar for the efficient degradation of tetracycline

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.

https://www.degruyter.com/document/doi/10.1515/ntrev-2022-0084/pdf

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

Recent progress of metal-exchanged zeolites for selective catalytic reduction of NOx with NH3 in diesel exhaust

Pt–Carbon interaction-determined reaction pathway and selectivity for hydrogenation of 5-hydroxymethylfurfural over carbon supported Pt catalysts

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.

https://www.mdpi.com/2073-4344/10/11/1298/pdf

Zhe Zhao

Papers

Recent progress of metal-exchanged zeolites for selective catalytic reduction of NOx with NH3 in diesel exhaust

Promoting effect of Ti addition on three-dimensionally ordered macroporous Mn-Ce catalysts for NH3-SCR reaction: Enhanced N2 selectivity and remarkable water resistance

Pt–Carbon interaction-determined reaction pathway and selectivity for hydrogenation of 5-hydroxymethylfurfural over carbon supported Pt catalysts

Surface Modification of Catalysts via Atomic Layer Deposition for Pollutants Elimination