It's a gas: Oxidative dehydrogenation of propane over boron nitride catalysts

Supplemental archive for the above paper. Submitted version. Changes since v0.3: - more focus on gas-phase chemistry, removed C-C scission mechanism - incorporated M6 and M7 - added a schematic of reactor Changes since v0.2: - added C-C scission limit mechanism (M5) + fitting of M5-R15 - modified detailed C-C scission mechanism to include CO formation, based on Rh work - re-calculated relevant cases Changes since v0.1: - includes grid-sensitivity test - modified oxygen adsorption sensitivity analysis - added C-C scission limit mechanism - significantly modified presentation of plot_mech.ipynb - use of different mechanisms in plot_all.ipynb本补充档案对应上述已投稿的论文版本。相较于v0.3版本的更新内容如下：- 更聚焦于气相化学研究，移除了碳-碳键断裂（C-C scission）机制；- 纳入M6与M7两套机制；- 添加了反应器结构示意图。相较于v0.2版本的更新内容如下：- 新增碳-碳键断裂限制机制（M5）及M5-R15的拟合流程；- 基于铑（Rh）相关研究，修改了详细碳-碳键断裂机制以纳入一氧化碳（CO）生成路径；- 重新计算了相关算例。相较于v0.1版本的更新内容如下：- 补充了网格敏感性测试相关内容；- 修改了氧吸附敏感性分析模块；- 新增碳-碳键断裂限制机制；- 大幅优化了plot_mech.ipynb的展示形式；- 在plot_all.ipynb中采用了不同的机制配置方案。