牛胜利


Paper Publications

掺杂改性对钙铝基复合物酯交换催化剂吸附性能影响的分子模拟

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Journal:化工学报

Key Words:生物柴油;钙铝二元复合物催化剂;吸附;掺杂改性;分子模拟

Abstract:借助分子模拟手段,研究了锌、镧、镁掺杂改性对钙铝基复合型金属氧化物催化酯交换的影响。构建了Al2O3(110)、CaO(100)以及锌、镧、镁掺杂改性的衍生模型。计算了不同改性氧化铝表面的掺杂结合能,分析了甲醇和乙酸甲酯在氧化钙及其衍生物表面的吸附过程,讨论了甲醇在Al2O3(110)及其衍生物表面的吸附过程及其Mulliken电荷密度的变化。结果表明,采用锌、镧、镁掺杂改性能强化钙铝复合型金属氧化物催化剂对甲醇的吸附性能,有助于催化酯交换反应的进行。

First Author:厉志鹏

Indexed by:Journal paper

Correspondence Author:牛胜利*

Discipline:Engineering

First-Level Discipline:Power Engineering and Engineering Thermophysics

Document Type:J

Volume:71

Issue:8

Page Number:3625-3632

Translation or Not:no

Date of Publication:2020-08-01

Included Journals:EI

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