Abstract
Lithium ion batteries are the main energy storage. High capacity and safety are critical issues in using the batteries to power electric vehicles. In the present work we introduce a hexagonal two dimensional sheet of TiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> which due to its low density has remarkable properties regarded in using as anode material in lithium-ion battery. It can sustain high amounts of strain and stress. Its surface area can expand up to 24% under strain while its thickness changes are negligible. The present results show that it has high energy capacity, more than twice that of TiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> -B, a phase of TiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> which has the the highest capacity among the TiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> polymorph. Its adsorption energy for Li intercalation is more than bulk Li which avoids the metallic Li formation and provides inherent safety.
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