A New Mars-van Krevelen Mechanism for CO Oxidation on a Ti-Decorated MXene

• First-principles computations are performed to investigate the catalytic oxidation of CO on a Ti-decorated Cr2TiC2O2 MXene monolayer, through comprehensive analysis of charge transfer, electronic density of states, and charge density difference of the interacting systems. By comparing the reaction energy barriers, it is found that, rather than the traditional Langmuir-Hinshelwood, Eley-Rideal, and Mars-van Krevelen (MvK) mechanisms, the CO oxidation favours a new variant of the MvK mechanism, in which the anchored Ti atom activates the surface oxygen to spill over from the substrate and take part in the CO oxidation. This work highlights the importance of activating the surface oxygen atoms of MXene by foreign metal atoms to improve the catalytic activity, and suggests that further studies into the new MvK mechanism for CO oxidation may prove worthwhile.

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

Nyckelord

activating surface oxygen

CO oxidation

MXene

new Mars-van Krevelen mechanism

single atom catalyst (SAC)

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