Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal-Organic Frameworks for Sarin Decomposition

Engineering & Materials Science

• Metal-Organic Frameworks 100%
• Substitution reactions 61%
• Screening 57%
• Decomposition 44%
• Defects 42%
• Catalysis 41%
• Metals 39%
• Chemical warfare 26%
• Electronic properties 23%
• Hydrogen bonds 21%
• Catalyst supports 20%
• Catalyst activity 19%
• Hydrolysis 18%
• Oxides 13%
• Catalysts 13%
• Water 8%

Physics & Astronomy

• reactivity 61%
• screening 53%
• substitutes 49%
• decomposition 46%
• catalysis 35%
• defects 34%
• metals 31%
• catalysts 28%
• chemical warfare 26%
• catalytic activity 19%
• hydrolysis 17%
• hydrogen bonds 16%
• metal oxides 14%
• water 8%
• electronics 8%
• interactions 6%

Chemical Compounds

• Sarin 86%
• Metal Organic Framework 53%
• Decomposition 39%
• Substitution Reaction 38%
• Metal 27%
• Catalysis 26%
• Chemical Warfare Agent 26%
• Heterogeneous Catalyst 19%
• Metal Oxide 17%
• Electronic Property 16%
• Hydrolysis 12%
• Hydrogen Bond 12%