TY  - EJOU
AU  - Yan, Xin 
AU  - Chen, Yu 

TI  - Can	Surface	Structure	Manipulate	Mechanical	and	Thermal	Properties	of	 MXenes?
T2  - The International Conference on Computational \& Experimental Engineering and Sciences

PY  - 2023
VL  - 25
IS  - 4
SN  - 1933-2815

AB  - As	a	novel	 type	 of	 transition	metal-based	2D	materials,	 the	most	popular	MXene	 (Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>，where	T	is	a	
surface	 termination,	 typically	O,	OH,	and/or	 F)	 has	 been	endowed	amazing	 prospects	in	 versatile	 fields,	
including	energy	storage,	electromagnetic	interference	shielding,	electronics	and	photon-detectors.	At	the	
same	time,	the	inevitable oxidation	structure	observed	in	experiment	also	affect	the	property	of	MXene.	With	
the	help	of	the	surface	termination	and	surface	oxidation,	MXene	showed	diversity	magnetic,	electronic	and	
optical behavior.	However,	 our	 knowledge	about	 the	 fundamental	 thermal	and	mechanical	properties	 of	
MXene	 is	 limited,	 especially	 regarding	 the	 effect	 of	 surface	 structure	 on	 the	 mechanical	 and	 thermal	
properties.	Without	this	knowledge,	it	is	a	big	challenge	to	provide	sophisticated	design	of	the	devices	as	
well	 as	 evaluate	 the	 systematic	 risks.	Atomistic	 simulation	 could	 contribute	to this	 area	 by	 tracking	 the	
deformation	 and	 evolution	 of	 system.	 In	 this	 presentation,	 we	 will	 report	 the	 recent	 atomistic	 studies	
regarding	 the	 thermal	 and	 mechanical	 properties	 of	 MXene,	 with	 the	 emphasis	 on	 the	 effect	 of	 surface	
structure.	 It	 includes	 the	 following	 findings:	 1)	 Surface	 oxidation	 modulates	 the	 interfacial	 and	 lateral	
thermal	 migration	 of	 MXene	 flakes	 in	 different	 ways:	 it	 boosts	 the	 interfacial	 thermal	 conduction,	 but	
suppress the	lateral	 thermal	dissipation.	Our	prediction	is	consistent	with	 the	experimental	 observation	
using	ultrafast	pump-probe	technique	which	find	two	energy	dissipation	channels	and	these	two	channels
are	corresponding	to	the	interfacial	and	lateral	thermal	dissipation	path	in	the	atomistic	simulation.	2)	the	
slight	oxidation	could	not	alter	the	fast	energy	migration	from	the	MXene	surface	group	to	the	binding	water	
molecules	 due	 to	 the	 similar	 hydrogen	 bonds	 between	 water	 and	 interface.	 3)	 The	 surface	 termination	
contributes	 to	 the	 mechanical	 properties.	 If	 the	 MXene	 terminated	 with	 oxygen	 atoms,	 it	 shows	 higher	
young’s	 module	 comparing to	 the	 structure	 terminated	 with	 hydroxyl	 termination	 (OH).	 Besides	 the	
termination	could	also	affect	the	maximum	strength	and the	fracture	path.
KW  - 

DO  - 10.32604/icces.2023.09330