分子模拟技术能高效、便捷地研究催化材料的表面分子间微观作用机理、分子结构及性能等,为提升催化材料性能和优化制备工艺提供可靠的依据。分子模拟技术的应用不仅能极大地缩短催化材料的研发周期,而且有效控制了研发成本。Materials Studio软件是应用最为广泛的分子模拟软件,可用于催化材料的能量、结构、力学和光学性能及热力学和动力学等方面的计算。首先综述了Materials Studio软件在材料科学领域的应用现状,再详细介绍了该软件在协助新型催化剂设计中的应用,最后,总结了分子模拟技术现存问题和在催化领域的应用前景。
Microscopic mechanism,molecular structure and catalytic materials properties were efficiently and conveniently studied by molecular simulation technology,in which was a reliable support for selectivity of catalytic performance and preparation path.Its application could not only greatly shorten the development cycle of catalytic material,but effectively control the economic cost.Materials Studio software,a most widespread application software for molecular simulation,was used in energy calculation,structural optimization,mechanical calculation,optical calculation,and thermodynamic and dynamic calculation of catalyst.The application status of Materials Studio software in the field of materials science was firstly stated,then reviewed its assisted application in catalyst design process.Finally,the current problems of molecular simulation technology and further application space in the catalytic field were also concluded.
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基金资助
国家自然科学基金(51774227和21607118);陕西省自然科学基础研究计划陕煤联合基金项目(2019JLP-17和2019JLM-42);陕西省国际科技合作计划项目(2019KW-049)
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