| 陆靖,卢翠萍.醇氧化为醛的银合金催化剂的量子化学研究[J].分子催化,1993,(5):355-364 |
| 醇氧化为醛的银合金催化剂的量子化学研究 |
| A Quantum Chemical Study on the Silver Alloy Catalysts for Oxidation of Methanol to Formaldehyde |
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| DOI： |
| 中文关键词: 银合金 催化剂 甲醇 氧化 甲醛 |
| 英文关键词:EHMO, Silver alloy, Catalyst, Methanol oxidation, Formaldehyde. |
| 基金项目:国家自然科学基金资助课题 |
| 陆靖 卢翠萍 |
复旦大学化学系 上海200433
(陆靖，卢翠萍，谢璎)
，复旦大学化学系 上海200433(江逢霖)
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| 中文摘要: |
| 本文用EHMO方法计算了氧原子在晶体银及其合金Ag-X(X=Cu,Mg,Cd,Ga,Ge,In,Sn,Se,Te,Al,Bi,Sb)表面上的吸附态;试图通过计算找出这些金属的电子性质与其对甲醇氧化制甲醛反应中催化活性的关系.计算结果表明:银及其合金的的催化活性与体系的电子最高占有轨道HOMO和最低空轨道LUMO的能量差有关,如果HOMO和LUMO的能量差比纯银体系的能量差小,该合金对反应有较好的催化活性,同时吸附在该合金表面上的氧原子有较大的电荷密度分布. |
| 英文摘要: |
| An EHMO study on the system of oxygen atom adsorbed on the surface of Ag or Ag-X alloy (X = Cu, Mg, Cd, Ga, Ge, In, Sn, Se, Te, Sb, Al or Bi) has been made to explore the relation between the electronic structure of these metals and their catalytic properties for the reaction of methanol to fromaldehyde. It is shown that the catalytic activities of Ag and its alloys are associated with their energy difference between the highest occupied molecular orbit (HOMO) and the lowest unoccupied molecular orbit(LUMO). If the energy difference between HOMO and LUMO of the alloy is less than that for Ag, the alloy will have better catalytic activity than pure silver. At the same time, the oxygen atom adsorbed on the surface of these alloys will have higher charge density. |
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