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A DFT study on regulating the active center of v-Ti2XT2 MXene through surface modification for efficient nitrogen fixation

Yu Xiong, Yaqin Zhang, Yuhang Wang, Ninggui Ma, Jun Zhao, Shuang Luo, Jun Fan

2024Journal of Colloid and Interface Science22 citationsDOIOpen Access PDF

Topics & Concepts

MXenesSurface modificationDensity functional theoryCatalysisChemistryChemical physicsTransition metalNanotechnologyVacancy defectComputational chemistryMaterials sciencePhysical chemistryOrganic chemistryCrystallographyMXene and MAX Phase MaterialsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis Techniques
A DFT study on regulating the active center of v-Ti2XT2 MXene through surface modification for efficient nitrogen fixation | Litcius