id	sid	tid	token	lemma	pos
r781wd39k72	1	1	the	the	DET
r781wd39k72	1	2	rational	rational	ADJ
r781wd39k72	1	3	design	design	NOUN
r781wd39k72	1	4	of	of	ADP
r781wd39k72	1	5	more	more	ADV
r781wd39k72	1	6	versatile	versatile	ADJ
r781wd39k72	1	7	,	,	PUNCT
r781wd39k72	1	8	selective	selective	ADJ
r781wd39k72	1	9	,	,	PUNCT
r781wd39k72	1	10	and	and	CCONJ
r781wd39k72	1	11	durable	durable	ADJ
r781wd39k72	1	12	catalysts	catalyst	NOUN
r781wd39k72	1	13	relies	rely	VERB
r781wd39k72	1	14	on	on	ADP
r781wd39k72	1	15	the	the	DET
r781wd39k72	1	16	ability	ability	NOUN
r781wd39k72	1	17	to	to	PART
r781wd39k72	1	18	both	both	PRON
r781wd39k72	1	19	understand	understand	VERB
r781wd39k72	1	20	the	the	DET
r781wd39k72	1	21	chemistry	chemistry	NOUN
r781wd39k72	1	22	of	of	ADP
r781wd39k72	1	23	existing	exist	VERB
r781wd39k72	1	24	catalysts	catalyst	NOUN
r781wd39k72	1	25	and	and	CCONJ
r781wd39k72	1	26	predict	predict	VERB
r781wd39k72	1	27	the	the	DET
r781wd39k72	1	28	behavior	behavior	NOUN
r781wd39k72	1	29	of	of	ADP
r781wd39k72	1	30	new	new	ADJ
r781wd39k72	1	31	materials	material	NOUN
r781wd39k72	1	32	.	.	PUNCT
r781wd39k72	2	1	quantum	quantum	NOUN
r781wd39k72	2	2	-	-	PUNCT
r781wd39k72	2	3	based	base	VERB
r781wd39k72	2	4	computational	computational	ADJ
r781wd39k72	2	5	methods	method	NOUN
r781wd39k72	2	6	play	play	VERB
r781wd39k72	2	7	an	an	DET
r781wd39k72	2	8	important	important	ADJ
r781wd39k72	2	9	role	role	NOUN
r781wd39k72	2	10	in	in	ADP
r781wd39k72	2	11	this	this	DET
r781wd39k72	2	12	discovery	discovery	NOUN
r781wd39k72	2	13	by	by	ADP
r781wd39k72	2	14	allowing	allow	VERB
r781wd39k72	2	15	accelerated	accelerated	ADJ
r781wd39k72	2	16	screening	screening	NOUN
r781wd39k72	2	17	of	of	ADP
r781wd39k72	2	18	new	new	ADJ
r781wd39k72	2	19	materials	material	NOUN
r781wd39k72	2	20	and	and	CCONJ
r781wd39k72	2	21	providing	provide	VERB
r781wd39k72	2	22	a	a	DET
r781wd39k72	2	23	deeper	deep	ADJ
r781wd39k72	2	24	,	,	PUNCT
r781wd39k72	2	25	molecular	molecular	ADJ
r781wd39k72	2	26	-	-	PUNCT
r781wd39k72	2	27	level	level	NOUN
r781wd39k72	2	28	understanding	understanding	NOUN
r781wd39k72	2	29	of	of	ADP
r781wd39k72	2	30	how	how	SCONJ
r781wd39k72	2	31	chemistry	chemistry	NOUN
r781wd39k72	2	32	happens	happen	VERB
r781wd39k72	2	33	at	at	ADP
r781wd39k72	2	34	catalyst	catalyst	NOUN
r781wd39k72	2	35	surfaces	surface	NOUN
r781wd39k72	2	36	.	.	PUNCT
r781wd39k72	3	1	however	however	ADV
r781wd39k72	3	2	,	,	PUNCT
r781wd39k72	3	3	due	due	ADP
r781wd39k72	3	4	to	to	ADP
r781wd39k72	3	5	the	the	DET
r781wd39k72	3	6	complexity	complexity	NOUN
r781wd39k72	3	7	and	and	CCONJ
r781wd39k72	3	8	heterogeneity	heterogeneity	NOUN
r781wd39k72	3	9	of	of	ADP
r781wd39k72	3	10	real	real	ADJ
r781wd39k72	3	11	heterogeneous	heterogeneous	ADJ
r781wd39k72	3	12	catalysts	catalyst	NOUN
r781wd39k72	3	13	,	,	PUNCT
r781wd39k72	3	14	purely	purely	ADV
r781wd39k72	3	15	computational	computational	ADJ
r781wd39k72	3	16	methods	method	NOUN
r781wd39k72	3	17	have	have	VERB
r781wd39k72	3	18	difficulties	difficulty	NOUN
r781wd39k72	3	19	predicting	predict	VERB
r781wd39k72	3	20	quantitatively	quantitatively	ADV
r781wd39k72	3	21	accurate	accurate	ADJ
r781wd39k72	3	22	metrics	metric	NOUN
r781wd39k72	3	23	of	of	ADP
r781wd39k72	3	24	catalyst	catalyst	NOUN
r781wd39k72	3	25	performance	performance	NOUN
r781wd39k72	3	26	.	.	PUNCT
r781wd39k72	4	1	a	a	DET
r781wd39k72	4	2	fundamental	fundamental	ADJ
r781wd39k72	4	3	inconsistency	inconsistency	NOUN
r781wd39k72	4	4	exists	exist	VERB
r781wd39k72	4	5	between	between	ADP
r781wd39k72	4	6	the	the	DET
r781wd39k72	4	7	kinetic	kinetic	ADJ
r781wd39k72	4	8	models	model	NOUN
r781wd39k72	4	9	typically	typically	ADV
r781wd39k72	4	10	used	use	VERB
r781wd39k72	4	11	to	to	PART
r781wd39k72	4	12	understand	understand	VERB
r781wd39k72	4	13	experimental	experimental	ADJ
r781wd39k72	4	14	results	result	NOUN
r781wd39k72	4	15	and	and	CCONJ
r781wd39k72	4	16	the	the	DET
r781wd39k72	4	17	nature	nature	NOUN
r781wd39k72	4	18	of	of	ADP
r781wd39k72	4	19	first	first	ADJ
r781wd39k72	4	20	-	-	PUNCT
r781wd39k72	4	21	principles	principle	NOUN
r781wd39k72	4	22	data	datum	NOUN
r781wd39k72	4	23	intended	intend	VERB
r781wd39k72	4	24	to	to	PART
r781wd39k72	4	25	parameterize	parameterize	VERB
r781wd39k72	4	26	such	such	ADJ
r781wd39k72	4	27	models	model	NOUN
r781wd39k72	4	28	.	.	PUNCT
r781wd39k72	5	1	to	to	PART
r781wd39k72	5	2	overcome	overcome	VERB
r781wd39k72	5	3	this	this	DET
r781wd39k72	5	4	'	'	PUNCT
r781wd39k72	5	5	model	model	NOUN
r781wd39k72	5	6	gap	gap	NOUN
r781wd39k72	5	7	,	,	PUNCT
r781wd39k72	5	8	'	'	PUNCT
r781wd39k72	5	9	new	new	ADJ
r781wd39k72	5	10	kinetic	kinetic	ADJ
r781wd39k72	5	11	models	model	NOUN
r781wd39k72	5	12	must	must	AUX
r781wd39k72	5	13	be	be	AUX
r781wd39k72	5	14	developed	develop	VERB
r781wd39k72	5	15	to	to	PART
r781wd39k72	5	16	incorporate	incorporate	VERB
r781wd39k72	5	17	surface	surface	NOUN
r781wd39k72	5	18	heterogeneity	heterogeneity	NOUN
r781wd39k72	5	19	directly	directly	ADV
r781wd39k72	5	20	into	into	ADP
r781wd39k72	5	21	the	the	DET
r781wd39k72	5	22	rate	rate	NOUN
r781wd39k72	5	23	expressions	expression	NOUN
r781wd39k72	5	24	.	.	PUNCT
r781wd39k72	6	1	in	in	ADP
r781wd39k72	6	2	this	this	DET
r781wd39k72	6	3	work	work	NOUN
r781wd39k72	6	4	,	,	PUNCT
r781wd39k72	6	5	we	we	PRON
r781wd39k72	6	6	combine	combine	VERB
r781wd39k72	6	7	dft	dft	ADJ
r781wd39k72	6	8	calculations	calculation	NOUN
r781wd39k72	6	9	with	with	ADP
r781wd39k72	6	10	cluster	cluster	NOUN
r781wd39k72	6	11	expansion	expansion	NOUN
r781wd39k72	6	12	and	and	CCONJ
r781wd39k72	6	13	monte	monte	PROPN
r781wd39k72	6	14	carlo	carlo	PROPN
r781wd39k72	6	15	techniques	technique	NOUN
r781wd39k72	6	16	to	to	PART
r781wd39k72	6	17	model	model	VERB
r781wd39k72	6	18	reactivity	reactivity	NOUN
r781wd39k72	6	19	at	at	ADP
r781wd39k72	6	20	catalyst	catalyst	NOUN
r781wd39k72	6	21	surfaces	surface	NOUN
r781wd39k72	6	22	completely	completely	ADV
r781wd39k72	6	23	from	from	ADP
r781wd39k72	6	24	first	first	ADJ
r781wd39k72	6	25	principles	principle	NOUN
r781wd39k72	6	26	.	.	PUNCT
r781wd39k72	7	1	oxygen	oxygen	NOUN
r781wd39k72	7	2	adsorption	adsorption	NOUN
r781wd39k72	7	3	to	to	ADP
r781wd39k72	7	4	transition	transition	NOUN
r781wd39k72	7	5	metal	metal	NOUN
r781wd39k72	7	6	surfaces	surface	NOUN
r781wd39k72	7	7	,	,	PUNCT
r781wd39k72	7	8	particularly	particularly	ADV
r781wd39k72	7	9	platinum	platinum	NOUN
r781wd39k72	7	10	,	,	PUNCT
r781wd39k72	7	11	is	be	AUX
r781wd39k72	7	12	a	a	DET
r781wd39k72	7	13	critical	critical	ADJ
r781wd39k72	7	14	step	step	NOUN
r781wd39k72	7	15	in	in	ADP
r781wd39k72	7	16	many	many	ADJ
r781wd39k72	7	17	catalytic	catalytic	ADJ
r781wd39k72	7	18	oxidation	oxidation	NOUN
r781wd39k72	7	19	reactions	reaction	NOUN
r781wd39k72	7	20	and	and	CCONJ
r781wd39k72	7	21	presents	present	VERB
r781wd39k72	7	22	interesting	interesting	ADJ
r781wd39k72	7	23	modeling	modeling	NOUN
r781wd39k72	7	24	challenges	challenge	NOUN
r781wd39k72	7	25	due	due	ADP
r781wd39k72	7	26	to	to	ADP
r781wd39k72	7	27	the	the	DET
r781wd39k72	7	28	existence	existence	NOUN
r781wd39k72	7	29	of	of	ADP
r781wd39k72	7	30	strong	strong	ADJ
r781wd39k72	7	31	lateral	lateral	ADJ
r781wd39k72	7	32	interactions	interaction	NOUN
r781wd39k72	7	33	between	between	ADP
r781wd39k72	7	34	adsorbates	adsorbate	NOUN
r781wd39k72	7	35	.	.	PUNCT
r781wd39k72	8	1	we	we	PRON
r781wd39k72	8	2	first	first	ADV
r781wd39k72	8	3	characterize	characterize	VERB
r781wd39k72	8	4	the	the	DET
r781wd39k72	8	5	coverage	coverage	NOUN
r781wd39k72	8	6	-	-	PUNCT
r781wd39k72	8	7	dependent	dependent	ADJ
r781wd39k72	8	8	adsorption	adsorption	NOUN
r781wd39k72	8	9	thermodynamics	thermodynamic	NOUN
r781wd39k72	8	10	of	of	ADP
r781wd39k72	8	11	oxygen	oxygen	NOUN
r781wd39k72	8	12	on	on	ADP
r781wd39k72	8	13	the	the	DET
r781wd39k72	8	14	low	low	ADJ
r781wd39k72	8	15	-	-	PUNCT
r781wd39k72	8	16	symmetry	symmetry	NOUN
r781wd39k72	8	17	pt(321	pt(321	SPACE
r781wd39k72	8	18	)	)	PUNCT
r781wd39k72	8	19	surface	surface	NOUN
r781wd39k72	8	20	,	,	PUNCT
r781wd39k72	8	21	identifying	identify	VERB
r781wd39k72	8	22	ground	ground	NOUN
r781wd39k72	8	23	state	state	NOUN
r781wd39k72	8	24	structures	structure	NOUN
r781wd39k72	8	25	and	and	CCONJ
r781wd39k72	8	26	examining	examine	VERB
r781wd39k72	8	27	their	their	PRON
r781wd39k72	8	28	relative	relative	ADJ
r781wd39k72	8	29	stability	stability	NOUN
r781wd39k72	8	30	when	when	SCONJ
r781wd39k72	8	31	exposed	expose	VERB
r781wd39k72	8	32	to	to	ADP
r781wd39k72	8	33	various	various	ADJ
r781wd39k72	8	34	gas	gas	NOUN
r781wd39k72	8	35	-	-	PUNCT
r781wd39k72	8	36	phase	phase	NOUN
r781wd39k72	8	37	environments	environment	NOUN
r781wd39k72	8	38	.	.	PUNCT
r781wd39k72	9	1	we	we	PRON
r781wd39k72	9	2	then	then	ADV
r781wd39k72	9	3	explore	explore	VERB
r781wd39k72	9	4	the	the	DET
r781wd39k72	9	5	coverage	coverage	NOUN
r781wd39k72	9	6	-	-	PUNCT
r781wd39k72	9	7	dependent	dependent	ADJ
r781wd39k72	9	8	kinetics	kinetic	NOUN
r781wd39k72	9	9	of	of	ADP
r781wd39k72	9	10	o2	o2	PROPN
r781wd39k72	9	11	dissociation	dissociation	NOUN
r781wd39k72	9	12	on	on	ADP
r781wd39k72	9	13	this	this	DET
r781wd39k72	9	14	surface	surface	NOUN
r781wd39k72	9	15	in	in	ADP
r781wd39k72	9	16	the	the	DET
r781wd39k72	9	17	context	context	NOUN
r781wd39k72	9	18	of	of	ADP
r781wd39k72	9	19	pt	pt	PROPN
r781wd39k72	9	20	-	-	PUNCT
r781wd39k72	9	21	catalyzed	catalyze	VERB
r781wd39k72	9	22	no	no	DET
r781wd39k72	9	23	oxidation	oxidation	NOUN
r781wd39k72	9	24	:	:	PUNCT
r781wd39k72	9	25	no(g	no(g	AUX
r781wd39k72	9	26	)	)	PUNCT
r781wd39k72	9	27	+	+	NUM
r781wd39k72	9	28	1/2	1/2	NUM
r781wd39k72	9	29	o2(g	o2(g	SPACE
r781wd39k72	9	30	)	)	PUNCT
r781wd39k72	9	31	<	<	X
r781wd39k72	9	32	--	--	PUNCT
r781wd39k72	9	33	>	>	X
r781wd39k72	9	34	no2(g	no2(g	PROPN
r781wd39k72	9	35	)	)	PUNCT
r781wd39k72	9	36	and	and	CCONJ
r781wd39k72	9	37	temperature	temperature	NOUN
r781wd39k72	9	38	programmed	program	VERB
r781wd39k72	9	39	desorption	desorption	NOUN
r781wd39k72	9	40	of	of	ADP
r781wd39k72	9	41	o2	o2	PROPN
r781wd39k72	9	42	from	from	ADP
r781wd39k72	9	43	pt	pt	PROPN
r781wd39k72	9	44	:	:	PUNCT
r781wd39k72	9	45	2	2	NUM
r781wd39k72	9	46	o	o	X
r781wd39k72	9	47	*	*	PUNCT
r781wd39k72	9	48	--	--	PUNCT
r781wd39k72	9	49	>	>	X
r781wd39k72	9	50	o2(g	o2(g	SPACE
r781wd39k72	9	51	)	)	PUNCT
r781wd39k72	10	1	+	+	PUNCT
r781wd39k72	10	2	*	*	PUNCT
r781wd39k72	10	3	in	in	ADP
r781wd39k72	10	4	doing	do	VERB
r781wd39k72	10	5	so	so	ADV
r781wd39k72	10	6	,	,	PUNCT
r781wd39k72	10	7	we	we	PRON
r781wd39k72	10	8	introduce	introduce	VERB
r781wd39k72	10	9	a	a	DET
r781wd39k72	10	10	non	non	ADJ
r781wd39k72	10	11	-	-	ADJ
r781wd39k72	10	12	mean	mean	ADJ
r781wd39k72	10	13	-	-	PUNCT
r781wd39k72	10	14	field	field	NOUN
r781wd39k72	10	15	,	,	PUNCT
r781wd39k72	10	16	first	first	ADJ
r781wd39k72	10	17	-	-	PUNCT
r781wd39k72	10	18	principles	principle	NOUN
r781wd39k72	10	19	'	'	PUNCT
r781wd39k72	10	20	reaction	reaction	NOUN
r781wd39k72	10	21	site	site	NOUN
r781wd39k72	10	22	'	'	PART
r781wd39k72	10	23	kinetic	kinetic	ADJ
r781wd39k72	10	24	model	model	NOUN
r781wd39k72	10	25	and	and	CCONJ
r781wd39k72	10	26	develop	develop	VERB
r781wd39k72	10	27	a	a	DET
r781wd39k72	10	28	novel	novel	ADJ
r781wd39k72	10	29	combination	combination	NOUN
r781wd39k72	10	30	of	of	ADP
r781wd39k72	10	31	computational	computational	ADJ
r781wd39k72	10	32	tools	tool	NOUN
r781wd39k72	10	33	needed	need	VERB
r781wd39k72	10	34	for	for	ADP
r781wd39k72	10	35	practical	practical	ADJ
r781wd39k72	10	36	application	application	NOUN
r781wd39k72	10	37	of	of	ADP
r781wd39k72	10	38	this	this	DET
r781wd39k72	10	39	model	model	NOUN
r781wd39k72	10	40	.	.	PUNCT
r781wd39k72	11	1	we	we	PRON
r781wd39k72	11	2	report	report	VERB
r781wd39k72	11	3	the	the	DET
r781wd39k72	11	4	first	first	ADJ
r781wd39k72	11	5	molecularly	molecularly	ADV
r781wd39k72	11	6	detailed	detailed	ADJ
r781wd39k72	11	7	,	,	PUNCT
r781wd39k72	11	8	quantitatively	quantitatively	ADV
r781wd39k72	11	9	accurate	accurate	ADJ
r781wd39k72	11	10	model	model	NOUN
r781wd39k72	11	11	of	of	ADP
r781wd39k72	11	12	no	no	DET
r781wd39k72	11	13	oxidation	oxidation	NOUN
r781wd39k72	11	14	on	on	ADP
r781wd39k72	11	15	pt	pt	PROPN
r781wd39k72	11	16	and	and	CCONJ
r781wd39k72	11	17	examine	examine	VERB
r781wd39k72	11	18	how	how	SCONJ
r781wd39k72	11	19	the	the	DET
r781wd39k72	11	20	structure	structure	NOUN
r781wd39k72	11	21	insensitivity	insensitivity	NOUN
r781wd39k72	11	22	observed	observe	VERB
r781wd39k72	11	23	experimentally	experimentally	NOUN
r781wd39k72	11	24	is	be	AUX
r781wd39k72	11	25	tied	tie	VERB
r781wd39k72	11	26	to	to	ADP
r781wd39k72	11	27	the	the	DET
r781wd39k72	11	28	coverage	coverage	NOUN
r781wd39k72	11	29	-	-	PUNCT
r781wd39k72	11	30	induced	induce	VERB
r781wd39k72	11	31	heterogeneity	heterogeneity	NOUN
r781wd39k72	11	32	in	in	ADP
r781wd39k72	11	33	this	this	DET
r781wd39k72	11	34	system	system	NOUN
r781wd39k72	11	35	.	.	PUNCT
r781wd39k72	12	1	we	we	PRON
r781wd39k72	12	2	also	also	ADV
r781wd39k72	12	3	predict	predict	VERB
r781wd39k72	12	4	oxygen	oxygen	NOUN
r781wd39k72	12	5	tpd	tpd	NOUN
r781wd39k72	12	6	in	in	ADP
r781wd39k72	12	7	agreement	agreement	NOUN
r781wd39k72	12	8	with	with	ADP
r781wd39k72	12	9	experiment	experiment	NOUN
r781wd39k72	12	10	and	and	CCONJ
r781wd39k72	12	11	provide	provide	VERB
r781wd39k72	12	12	insight	insight	NOUN
r781wd39k72	12	13	into	into	ADP
r781wd39k72	12	14	the	the	DET
r781wd39k72	12	15	role	role	NOUN
r781wd39k72	12	16	of	of	ADP
r781wd39k72	12	17	adsorbate	adsorbate	ADJ
r781wd39k72	12	18	-	-	PUNCT
r781wd39k72	12	19	adsorbate	adsorbate	NOUN
r781wd39k72	12	20	interactions	interaction	NOUN
r781wd39k72	12	21	in	in	ADP
r781wd39k72	12	22	determining	determine	VERB
r781wd39k72	12	23	the	the	DET
r781wd39k72	12	24	shape	shape	NOUN
r781wd39k72	12	25	and	and	CCONJ
r781wd39k72	12	26	position	position	NOUN
r781wd39k72	12	27	of	of	ADP
r781wd39k72	12	28	desorption	desorption	NOUN
r781wd39k72	12	29	peaks	peak	NOUN
r781wd39k72	12	30	.	.	PUNCT