Exploring adsorption behavior and oxidation mechanism of mercury on monolayer Ti2CO2 (MXenes) from first principles
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.09.071
Abstract: Abstract Developing low-cost, high adsorption capacity, and recyclable mercury sorbents is an important step for control of mercury in coal-fired flue gas. However, few sorbents meet all the requirements. Herein, we explore the adsorption behavior… read more here.
Keywords: ti2co2 ti2co2; mercury; ti2co2; monolayer ... See more keywords
Electronic Nature Transition and Magnetism Creation in Vacancy-Defected Ti2CO2 MXene under Biaxial Strain: A DFTB + U Study
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DOI: 10.1021/acsomega.2c05037
Abstract: The structural, electronic, and magnetic properties of vacancy defect in Ti2CO2 MXene and the effect of strain have been investigated using the density functional tight-binding (DFTB) approach including spin-polarization with Hubbard onsite correction (DFTB +… read more here.
Keywords: biaxial strain; ti2co2; vacancy; strain ... See more keywords