文献类型：期刊文献

英文题名：Catalytic decomposition of methane for controllable production of carbon nanotubes and high purity H2 over LTA zeolite-derived Ni-based yolk-shell catalysts

作者：Song, Guoqiang Li, Claudia Zhou, Wenjun Wu, Libo Lim, Kang Hui Hu, Feiyang Wang, Tianchang Liu, Shaomin Ren, Zhifeng Kawi, Sibudjing

第一作者：宋国强;Song, Guoqiang

通信作者：Kawi, S[1]

机构：[1]Natl Univ Singapore, Dept Chem & Biomol Engn, 4 Engn Dr 4, Singapore 119260, Singapore;[2]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Guizhou, Peoples R China;[3]Harbin Inst Technol, Sch Energy Sci & Engn, Harbin 150001, Heilongjiang, Peoples R China;[4]Tiangong Univ, State Key Lab Separat Membranes & Membrane Proc, Tianjin 300387, Peoples R China;[5]Univ Houston, Dept Phys, Houston, TX 77204 USA;[6]Univ Houston, Univ Houston TcSUH, Texas Ctr Superconduct, Houston, TX 77204 USA

第一机构：Natl Univ Singapore, Dept Chem & Biomol Engn, 4 Engn Dr 4, Singapore 119260, Singapore

通信机构：corresponding author), Natl Univ Singapore, Dept Chem & Biomol Engn, 4 Engn Dr 4, Singapore 119260, Singapore.

年份：2023

卷号：474

外文期刊名：CHEMICAL ENGINEERING JOURNAL

收录：;EI(收录号：20233614679425);Scopus(收录号：2-s2.0-85169551345);WOS:【SCI-EXPANDED(收录号:WOS:001076525400001)】；

基金：The funders should be detected as from National Research Foundation (Singapore) -ASTAR LCER-FI, Ministry of Education (Singapore) -

语种：英文

外文关键词：Carbon nanotubes; H 2 production; Molecular dynamics simulation; Zeolites; In-situ characterizations

摘要：Catalytic decomposition of methane to produce H2 of high purity along with high value-added carbon nanotubes (CNTs) is a promising clean energy-conversion method but presents significant challenges in terms of the controllable production of CNTs. Herein, we report a structure-reconstruction strategy based on microporeconfined process to prepare LTA zeolite-derived yolk-shell catalysts with highly dispersed metallic nickel with particle sizes controlled between -7 to -23 nm. The nickel particle sizes have close relationship to the rates of methane decomposition/ penetration of dissolved carbon/ growth of CNTs, which greatly influences the catalytic performance. To confirm this relationship, we present molecular dynamics simulations to realize the tip-growth of multi-walled CNTs (MWCNTs) on nickel particles for the first time and are set apart from previous simulation works that were mainly focused on the base-growth of single-wall CNT. The simulations in our present work exhibit the evolution of metallic Ni active sites paired with the formation of MWCNTs, which proves the penetration process of dissolved carbon on metallic nickel clusters and provides a significant route for the design of functionalized CDM catalysts.