Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation
R Wang, B Wang, AS Abdullahi… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
Decomposition of the Toxic Nerve Agent Sarin on Oxygen Vacancy Sites of Rutile TiO2(110)
To design effective personal protective equipment against chemical attacks, the
understanding of chemical warfare agents (CWAs) decomposition chemistry is crucial. Metal …
understanding of chemical warfare agents (CWAs) decomposition chemistry is crucial. Metal …
Removal of diisopropyl methyl phosphonate (DIMP) from heated metal oxide surfaces
Diisopropyl methyl phosphonate (DIMP) is an organophosphorus compound used as a
surrogate of sarin, a chemical weapon agent. Thermal decomposition of DIMP and similar …
surrogate of sarin, a chemical weapon agent. Thermal decomposition of DIMP and similar …
Understanding the Decomposition of Dimethyl Methyl Phosphonate on Metal-Modified TiO2(110) Surfaces Using Ensembles of Product Configurations
The decomposition of dimethyl methyl phosphonate (DMMP), a simulant for the nerve agent
sarin, was investigated on Cu4/TiO2 (110) and K/Cu4/TiO2 (110) surfaces using a …
sarin, was investigated on Cu4/TiO2 (110) and K/Cu4/TiO2 (110) surfaces using a …
Mechanistic Diversity in the Hydrolysis of Sarin by Single Transition-Metal Atoms on MOF-808
Zr-based metal–organic frameworks (Zr-MOFs) are one of the most promising materials for
the decomposition of chemical warfare nerve agents. We present a study of the hydrolysis …
the decomposition of chemical warfare nerve agents. We present a study of the hydrolysis …