Theoretical studies of the alkali atoms on the Fischer-Tropsch reaction.
| Project/Area Number |
61470002
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| Research Category |
Grant-in-Aid for General Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
物理化学一般
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| Research Institution | Research Institute for catalysis, Hokkaido University, |
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Principal Investigator |
TATEWAKI Hiroshi Research Institute for Catalysis, Hokkaido University, 触媒研究所, 助教授 (20002115)
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| Co-Investigator(Kenkyū-buntansha) |
中村 孝 北海道大学, 触媒研究所, 教授 (50001706)
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| Project Period (FY) |
1986 – 1988
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| Project Status |
Completed (Fiscal Year 1988)
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| Budget Amount *help |
¥3,800,000 (Direct Cost: ¥3,800,000)
Fiscal Year 1988: ¥1,300,000 (Direct Cost: ¥1,300,000)
Fiscal Year 1987: ¥1,100,000 (Direct Cost: ¥1,100,000)
Fiscal Year 1986: ¥1,400,000 (Direct Cost: ¥1,400,000)
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| Keywords | METHANATION / FISCHER-TROPSCH SYNTHESES / TRANSITION METALS / COPPER CLUSTERS / ALKALI ATOMS / ADSORPTION / CO / アルカリ添加物 / Cu(銅)クラスター / 吸着エネルギー / CO分子 / クラスター・モデル / Cuクラスター / 電荷移動(Charge Transfer) / 結合エネルギー / 初期吸着エネルギー / SCF / 配置間相互作用(CI) / STF(Silver-type-Function) |
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| Research Abstract |
It is well known that alkali atoms added to transition metal catalysts promote the methanation reaction and Fischer-Tropsch syntheses. In this study we intended to clarify, a) the mechanism of the stabilization between transition metals and a alkali atom, b) that between the transition metals and the CO molecule, and c) that among the transition metals, CO, and a alkali atom, using small copper clusters as a substitute of transition metals. The method employed were ab initio SCF and CI calculations. We have completed two ((a) and (b)) of them. In a) two types of adsorption were found. One of them is a charge transfer type adsorption where a fairly large number of Na 3s electrons moves into copper clusters. The other is a non charge transfer type where the Na atom remains almost at its ground state and so do copper clusters. The former gets larger stabilization than the latter (See Ref. 1). We have some confidence that the small clusters can simulate some characteristics the bulk metals such as density of the states (See Ref. 2,3,4). We, therefore, challenged to analyzethe electron-energy-loss-spectra (EELS) observed on low-coverage Na on Cu (111) and EELS are successfully analyzed on the basis of the cluster calculation (See Ref. 5). For b), the origin of the stabilization of CO on the cu cluster was revealed. The adsorption spectra of CO on the bulk Cu were assigned by the use of the excitation energies of Cu_4CO and Cu_5CO (See Refs. 6 and 7). A study on Cu-CH_2 interaction was given in Ref. 8).
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Report
(4 results)
Research Products
(22 results)
