文献类型：期刊文献

英文题名：Numerical simulation of atomic layer deposition for thin deposit formation in a mesoporous substrate

作者：Zhuang, Liwei[1,2,3];Corkery, Peter[2,3];Lee, Dennis T.[2,3];Lee, Seungjoon[2];Kooshkbaghi, Mahdi[4];Xu, Zhen-liang[1];Dai, Gance[1];Kevrekidis, Ioannis G.[2];Tsapatsis, Michael[2,3,5]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]Johns Hopkins Univ, Dept Chem & Biomol Engn, 3400 North Charles St, Baltimore, MD 21218 USA;[3]Johns Hopkins Univ, Inst NanoBio Technol, Baltimore, MD 21218 USA;[4]Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA;[5]Johns Hopkins Univ, Appl Phys Lab, Laurel, MD USA

年份：2021

卷号：67

期号：8

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20212110383523);WOS:【SCI-EXPANDED(收录号:WOS:000651498800001)】；

基金：National Natural Science Foundation of China, Grant/Award Numbers: 21706066, 22078091; China Scholarship Council, Grant/Award Number: 201906745003; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award, Grant/Award Number: DE-SC0021212

语种：英文

外文关键词：atomic layer deposition; computational fluid dynamics; membrane; zeolitic imidazolate framework; zinc oxide

摘要：ZnO deposition in porous gamma-Al2O3 via atomic layer deposition (ALD) is the critical first step for the fabrication of zeolitic imidazolate framework membranes using the ligand-induced perm-selectivation process (Science, 361 (2018), 1008-1011). A detailed computational fluid dynamics (CFD) model of the ALD reactor is developed using a finite-volume-based code and validated. It accounts for the transport processes within the feeding system and reaction chamber. The simulated precursor spatiotemporal profiles assuming no ALD reaction were used as boundary conditions in modeling diethylzinc reaction/diffusion in porous gamma-Al2O3, the predictions of which agreed with experimental electron microscopy measurements. Further simulations confirmed that the present deposition flux is much less than the upper limit of flux, below which the decoupling of reactor/substrate is an accurate assumption. The modeling approach demonstrated here allows for the design of ALD processes for thin-film membrane formation including the synthesis of metal-organic framework membranes.