Catalyst Design in Nitrate Removal

Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for bimetallic materials in the application of catalysts in aqueous nitrate removal. The calculations are conducted via the high-throughput automated workflow package developed by our group (Github linked in submission) using VASP commercial first-principles calculation software.

本研究基于戈德史密斯（Goldsmith）课题组开发的火山图（相关研究报告链接见提交材料），采用密度泛函理论（DFT，Density Functional Theory）计算方法，筛选可应用于水性硝酸盐去除催化反应的双金属材料。本研究的计算工作通过本课题组自主开发的高通量自动化工作流软件包（GitHub仓库链接见提交材料）完成，计算过程使用商业第一性原理计算软件VASP。