---
_id: '12331'
abstract:
- lang: eng
text: High carrier mobility is critical to improving thermoelectric performance
over a broad temperature range. However, traditional doping inevitably deteriorates
carrier mobility. Herein, we develop a strategy for fine tuning of defects to
improve carrier mobility. To begin, n-type PbTe is created by compensating for
the intrinsic Pb vacancy in bare PbTe. Excess Pb2+ reduces vacancy scattering,
resulting in a high carrier mobility of ∼3400 cm2 V–1 s–1. Then, excess Ag is
introduced to compensate for the remaining intrinsic Pb vacancies. We find that
excess Ag exhibits a dynamic doping process with increasing temperatures, increasing
both the carrier concentration and carrier mobility throughout a wide temperature
range; specifically, an ultrahigh carrier mobility ∼7300 cm2 V–1 s–1 is obtained
for Pb1.01Te + 0.002Ag at 300 K. Moreover, the dynamic doping-induced high carrier
concentration suppresses the bipolar thermal conductivity at high temperatures.
The final step is using iodine to optimize the carrier concentration to ∼1019
cm–3. Ultimately, a maximum ZT value of ∼1.5 and a large average ZTave value of
∼1.0 at 300–773 K are obtained for Pb1.01Te0.998I0.002 + 0.002Ag. These findings
demonstrate that fine tuning of defects with <0.5% impurities can remarkably enhance
carrier mobility and improve thermoelectric performance.
acknowledgement: The National Key Research and Development Program of China (2018YFA0702100),
the Basic Science Center Project of the National Natural Science Foundation of China
(51788104), the National Natural Science Foundation of China (51571007 and 51772012),
the Beijing Natural Science Foundation (JQ18004), the 111 Project (B17002), the
National Science Fund for Distinguished Young Scholars (51925101), and the FWF “Lise
Meitner Fellowship” (grant agreement M2889-N). Open Access is funded by the Austrian
Science Fund (FWF).
article_processing_charge: No
article_type: original
author:
- first_name: Siqi
full_name: Wang, Siqi
last_name: Wang
- first_name: Cheng
full_name: Chang, Cheng
id: 9E331C2E-9F27-11E9-AE48-5033E6697425
last_name: Chang
orcid: 0000-0002-9515-4277
- first_name: Shulin
full_name: Bai, Shulin
last_name: Bai
- first_name: Bingchao
full_name: Qin, Bingchao
last_name: Qin
- first_name: Yingcai
full_name: Zhu, Yingcai
last_name: Zhu
- first_name: Shaoping
full_name: Zhan, Shaoping
last_name: Zhan
- first_name: Junqing
full_name: Zheng, Junqing
last_name: Zheng
- first_name: Shuwei
full_name: Tang, Shuwei
last_name: Tang
- first_name: Li Dong
full_name: Zhao, Li Dong
last_name: Zhao
citation:
ama: Wang S, Chang C, Bai S, et al. Fine tuning of defects enables high carrier
mobility and enhanced thermoelectric performance of n-type PbTe. Chemistry
of Materials. 2023;35(2):755-763. doi:10.1021/acs.chemmater.2c03542
apa: Wang, S., Chang, C., Bai, S., Qin, B., Zhu, Y., Zhan, S., … Zhao, L. D. (2023).
Fine tuning of defects enables high carrier mobility and enhanced thermoelectric
performance of n-type PbTe. Chemistry of Materials. American Chemical Society.
https://doi.org/10.1021/acs.chemmater.2c03542
chicago: Wang, Siqi, Cheng Chang, Shulin Bai, Bingchao Qin, Yingcai Zhu, Shaoping
Zhan, Junqing Zheng, Shuwei Tang, and Li Dong Zhao. “Fine Tuning of Defects Enables
High Carrier Mobility and Enhanced Thermoelectric Performance of N-Type PbTe.”
Chemistry of Materials. American Chemical Society, 2023. https://doi.org/10.1021/acs.chemmater.2c03542.
ieee: S. Wang et al., “Fine tuning of defects enables high carrier mobility
and enhanced thermoelectric performance of n-type PbTe,” Chemistry of Materials,
vol. 35, no. 2. American Chemical Society, pp. 755–763, 2023.
ista: Wang S, Chang C, Bai S, Qin B, Zhu Y, Zhan S, Zheng J, Tang S, Zhao LD. 2023.
Fine tuning of defects enables high carrier mobility and enhanced thermoelectric
performance of n-type PbTe. Chemistry of Materials. 35(2), 755–763.
mla: Wang, Siqi, et al. “Fine Tuning of Defects Enables High Carrier Mobility and
Enhanced Thermoelectric Performance of N-Type PbTe.” Chemistry of Materials,
vol. 35, no. 2, American Chemical Society, 2023, pp. 755–63, doi:10.1021/acs.chemmater.2c03542.
short: S. Wang, C. Chang, S. Bai, B. Qin, Y. Zhu, S. Zhan, J. Zheng, S. Tang, L.D.
Zhao, Chemistry of Materials 35 (2023) 755–763.
date_created: 2023-01-22T23:00:55Z
date_published: 2023-01-24T00:00:00Z
date_updated: 2023-08-14T12:57:44Z
day: '24'
ddc:
- '540'
department:
- _id: MaIb
doi: 10.1021/acs.chemmater.2c03542
external_id:
isi:
- '000914749700001'
file:
- access_level: open_access
checksum: b21dca2aa7a80c068bc256bdd1fea9df
content_type: application/pdf
creator: dernst
date_created: 2023-08-14T12:57:25Z
date_updated: 2023-08-14T12:57:25Z
file_id: '14055'
file_name: 2023_ChemistryMaterials_Wang.pdf
file_size: 2961043
relation: main_file
success: 1
file_date_updated: 2023-08-14T12:57:25Z
has_accepted_license: '1'
intvolume: ' 35'
isi: 1
issue: '2'
language:
- iso: eng
month: '01'
oa: 1
oa_version: Published Version
page: 755-763
project:
- _id: 9B8804FC-BA93-11EA-9121-9846C619BF3A
grant_number: M02889
name: Bottom-up Engineering for Thermoelectric Applications
publication: Chemistry of Materials
publication_identifier:
eissn:
- 1520-5002
issn:
- 0897-4756
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Fine tuning of defects enables high carrier mobility and enhanced thermoelectric
performance of n-type PbTe
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 35
year: '2023'
...
---
_id: '12915'
abstract:
- lang: eng
text: Cu2–xS and Cu2–xSe have recently been reported as promising thermoelectric
(TE) materials for medium-temperature applications. In contrast, Cu2–xTe, another
member of the copper chalcogenide family, typically exhibits low Seebeck coefficients
that limit its potential to achieve a superior thermoelectric figure of merit,
zT, particularly in the low-temperature range where this material could be effective.
To address this, we investigated the TE performance of Cu1.5–xTe–Cu2Se nanocomposites
by consolidating surface-engineered Cu1.5Te nanocrystals. This surface engineering
strategy allows for precise adjustment of Cu/Te ratios and results in a reversible
phase transition at around 600 K in Cu1.5–xTe–Cu2Se nanocomposites, as systematically
confirmed by in situ high-temperature X-ray diffraction combined with differential
scanning calorimetry analysis. The phase transition leads to a conversion from
metallic-like to semiconducting-like TE properties. Additionally, a layer of Cu2Se
generated around Cu1.5–xTe nanoparticles effectively inhibits Cu1.5–xTe grain
growth, minimizing thermal conductivity and decreasing hole concentration. These
properties indicate that copper telluride based compounds have a promising thermoelectric
potential, translated into a high dimensionless zT of 1.3 at 560 K.
acknowledgement: 'The authors acknowledge support from the projects ENE2016-77798-C4-3-R
and NANOGEN (PID2020-116093RB-C43) funded by MCIN/AEI/10.13039/501100011033/and
by “ERDF A way of making Europe”, and by the “European Union”. K.X. and B.N. thank
the China Scholarship Council (CSC) for scholarship support. The authors acknowledge
funding from Generalitat de Catalunya 2017 SGR 327 and 2017 SGR 1246. ICN2 is supported
by the Severo Ochoa program from the Spanish MCIN/AEI (Grant No.: CEX2021-001214-S).
IREC and ICN2 are funded by the CERCA Programme/Generalitat de Catalunya. J.L. acknowledges
support from the Natural Science Foundation of Sichuan province (2022NSFSC1229).
Part of the present work was performed in the frameworks of Universitat de Barcelona
Nanoscience Ph.D. program and Universitat Autònoma de Barcelona Materials Science
Ph.D. program. Y.L. acknowledges funding from the National Natural Science Foundation
of China (Grant No. 22209034) and the Innovation and Entrepreneurship Project of
Overseas Returnees in Anhui Province (Grants No. 2022LCX002). K.H.L. acknowledges
the financial support of the National Natural Science Foundation of China (Grant
No. 22208293).'
article_processing_charge: No
article_type: original
author:
- first_name: Congcong
full_name: Xing, Congcong
last_name: Xing
- first_name: Yu
full_name: Zhang, Yu
last_name: Zhang
- first_name: Ke
full_name: Xiao, Ke
last_name: Xiao
- first_name: Xu
full_name: Han, Xu
last_name: Han
- first_name: Yu
full_name: Liu, Yu
id: 2A70014E-F248-11E8-B48F-1D18A9856A87
last_name: Liu
orcid: 0000-0001-7313-6740
- first_name: Bingfei
full_name: Nan, Bingfei
last_name: 'Nan'
- first_name: Maria Garcia
full_name: Ramon, Maria Garcia
id: 1ffff7cd-ed76-11ed-8d5f-be5e7c364eb9
last_name: Ramon
- first_name: Khak Ho
full_name: Lim, Khak Ho
last_name: Lim
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Jordi
full_name: Arbiol, Jordi
last_name: Arbiol
- first_name: Bed
full_name: Poudel, Bed
last_name: Poudel
- first_name: Amin
full_name: Nozariasbmarz, Amin
last_name: Nozariasbmarz
- first_name: Wenjie
full_name: Li, Wenjie
last_name: Li
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: Xing C, Zhang Y, Xiao K, et al. Thermoelectric performance of surface-engineered
Cu1.5–xTe–Cu2Se nanocomposites. ACS Nano. 2023;17(9):8442-8452. doi:10.1021/acsnano.3c00495
apa: Xing, C., Zhang, Y., Xiao, K., Han, X., Liu, Y., Nan, B., … Cabot, A. (2023).
Thermoelectric performance of surface-engineered Cu1.5–xTe–Cu2Se nanocomposites.
ACS Nano. American Chemical Society. https://doi.org/10.1021/acsnano.3c00495
chicago: Xing, Congcong, Yu Zhang, Ke Xiao, Xu Han, Yu Liu, Bingfei Nan, Maria Garcia
Ramon, et al. “Thermoelectric Performance of Surface-Engineered Cu1.5–XTe–Cu2Se
Nanocomposites.” ACS Nano. American Chemical Society, 2023. https://doi.org/10.1021/acsnano.3c00495.
ieee: C. Xing et al., “Thermoelectric performance of surface-engineered Cu1.5–xTe–Cu2Se
nanocomposites,” ACS Nano, vol. 17, no. 9. American Chemical Society, pp.
8442–8452, 2023.
ista: Xing C, Zhang Y, Xiao K, Han X, Liu Y, Nan B, Ramon MG, Lim KH, Li J, Arbiol
J, Poudel B, Nozariasbmarz A, Li W, Ibáñez M, Cabot A. 2023. Thermoelectric performance
of surface-engineered Cu1.5–xTe–Cu2Se nanocomposites. ACS Nano. 17(9), 8442–8452.
mla: Xing, Congcong, et al. “Thermoelectric Performance of Surface-Engineered Cu1.5–XTe–Cu2Se
Nanocomposites.” ACS Nano, vol. 17, no. 9, American Chemical Society, 2023,
pp. 8442–52, doi:10.1021/acsnano.3c00495.
short: C. Xing, Y. Zhang, K. Xiao, X. Han, Y. Liu, B. Nan, M.G. Ramon, K.H. Lim,
J. Li, J. Arbiol, B. Poudel, A. Nozariasbmarz, W. Li, M. Ibáñez, A. Cabot, ACS
Nano 17 (2023) 8442–8452.
date_created: 2023-05-07T22:01:04Z
date_published: 2023-05-09T00:00:00Z
date_updated: 2023-10-04T11:29:22Z
day: '09'
department:
- _id: MaIb
doi: 10.1021/acsnano.3c00495
external_id:
isi:
- '000976063200001'
pmid:
- '37071412'
intvolume: ' 17'
isi: 1
issue: '9'
language:
- iso: eng
month: '05'
oa_version: None
page: 8442-8452
pmid: 1
publication: ACS Nano
publication_identifier:
eissn:
- 1936-086X
issn:
- 1936-0851
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Thermoelectric performance of surface-engineered Cu1.5–xTe–Cu2Se nanocomposites
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 17
year: '2023'
...
---
_id: '12829'
abstract:
- lang: eng
text: The deployment of direct formate fuel cells (DFFCs) relies on the development
of active and stable catalysts for the formate oxidation reaction (FOR). Palladium,
providing effective full oxidation of formate to CO2, has been widely used as
FOR catalyst, but it suffers from low stability, moderate activity, and high cost.
Herein, we detail a colloidal synthesis route for the incorporation of P on Pd2Sn
nanoparticles. These nanoparticles are dispersed on carbon black and the obtained
composite is used as electrocatalytic material for the FOR. The Pd2Sn0.8P-based
electrodes present outstanding catalytic activities with record mass current densities
up to 10.0 A mgPd-1, well above those of Pd1.6Sn/C reference electrode. These
high current densities are further enhanced by increasing the temperature from
25 °C to 40 °C. The Pd2Sn0.8P electrode also allows for slowing down the rapid
current decay that generally happens during operation and can be rapidly re-activated
through potential cycling. The excellent catalytic performance obtained is rationalized
using density functional theory (DFT) calculations.
acknowledgement: 'This work was carried out within the framework of the project Combenergy,
PID2019-105490RB-C32, financed by the Spanish MCIN/AEI/10.13039/501100011033. ICN2
is supported by the Severo Ochoa program from Spanish MCIN / AEI (Grant No.: CEX2021-001214-S).
IREC and ICN2 are funded by the CERCA Programme from the Generalitat de Catalunya.
Part of the present work has been performed in the frameworks of the Universitat
de Barcelona Nanoscience PhD program. ICN2 acknowledges funding from Generalitat
de Catalunya 2021SGR00457. This study was supported by MCIN with funding from European
Union NextGenerationEU (PRTR-C17.I1) and Generalitat de Catalunya. The authors thank
the support from the project NANOGEN (PID2020-116093RB-C43), funded by MCIN/ AEI/10.13039/501100011033/
and by “ERDF A way of making Europe”, by the European Union. The project on which
these results are based has received funding from the European Union''s Horizon
2020 research and innovation programme under Marie Skłodowska-Curie grant agreement
No. 801342 (Tecniospring INDUSTRY) and the Government of Catalonia''s Agency for
Business Competitiveness (ACCIÓ). J. Li is grateful for the project supported by
the Natural Science Foundation of Sichuan (2022NSFSC1229). M.I. acknowledges funding
by ISTA and the Werner Siemens Foundation.'
article_number: '117369'
article_processing_charge: No
article_type: original
author:
- first_name: Guillem
full_name: Montaña-Mora, Guillem
last_name: Montaña-Mora
- first_name: Xueqiang
full_name: Qi, Xueqiang
last_name: Qi
- first_name: Xiang
full_name: Wang, Xiang
last_name: Wang
- first_name: Jesus
full_name: Chacón-Borrero, Jesus
last_name: Chacón-Borrero
- first_name: Paulina R.
full_name: Martinez-Alanis, Paulina R.
last_name: Martinez-Alanis
- first_name: Xiaoting
full_name: Yu, Xiaoting
last_name: Yu
- first_name: Junshan
full_name: Li, Junshan
last_name: Li
- first_name: Qian
full_name: Xue, Qian
last_name: Xue
- first_name: Jordi
full_name: Arbiol, Jordi
last_name: Arbiol
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
- first_name: Andreu
full_name: Cabot, Andreu
last_name: Cabot
citation:
ama: Montaña-Mora G, Qi X, Wang X, et al. Phosphorous incorporation into palladium
tin nanoparticles for the electrocatalytic formate oxidation reaction. Journal
of Electroanalytical Chemistry. 2023;936. doi:10.1016/j.jelechem.2023.117369
apa: Montaña-Mora, G., Qi, X., Wang, X., Chacón-Borrero, J., Martinez-Alanis, P.
R., Yu, X., … Cabot, A. (2023). Phosphorous incorporation into palladium tin nanoparticles
for the electrocatalytic formate oxidation reaction. Journal of Electroanalytical
Chemistry. Elsevier. https://doi.org/10.1016/j.jelechem.2023.117369
chicago: Montaña-Mora, Guillem, Xueqiang Qi, Xiang Wang, Jesus Chacón-Borrero, Paulina
R. Martinez-Alanis, Xiaoting Yu, Junshan Li, et al. “Phosphorous Incorporation
into Palladium Tin Nanoparticles for the Electrocatalytic Formate Oxidation Reaction.”
Journal of Electroanalytical Chemistry. Elsevier, 2023. https://doi.org/10.1016/j.jelechem.2023.117369.
ieee: G. Montaña-Mora et al., “Phosphorous incorporation into palladium tin
nanoparticles for the electrocatalytic formate oxidation reaction,” Journal
of Electroanalytical Chemistry, vol. 936. Elsevier, 2023.
ista: Montaña-Mora G, Qi X, Wang X, Chacón-Borrero J, Martinez-Alanis PR, Yu X,
Li J, Xue Q, Arbiol J, Ibáñez M, Cabot A. 2023. Phosphorous incorporation into
palladium tin nanoparticles for the electrocatalytic formate oxidation reaction.
Journal of Electroanalytical Chemistry. 936, 117369.
mla: Montaña-Mora, Guillem, et al. “Phosphorous Incorporation into Palladium Tin
Nanoparticles for the Electrocatalytic Formate Oxidation Reaction.” Journal
of Electroanalytical Chemistry, vol. 936, 117369, Elsevier, 2023, doi:10.1016/j.jelechem.2023.117369.
short: G. Montaña-Mora, X. Qi, X. Wang, J. Chacón-Borrero, P.R. Martinez-Alanis,
X. Yu, J. Li, Q. Xue, J. Arbiol, M. Ibáñez, A. Cabot, Journal of Electroanalytical
Chemistry 936 (2023).
date_created: 2023-04-16T22:01:06Z
date_published: 2023-05-01T00:00:00Z
date_updated: 2023-10-04T11:52:33Z
day: '01'
department:
- _id: MaIb
doi: 10.1016/j.jelechem.2023.117369
external_id:
isi:
- '000967060900001'
intvolume: ' 936'
isi: 1
language:
- iso: eng
month: '05'
oa_version: None
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Journal of Electroanalytical Chemistry
publication_identifier:
issn:
- 1572-6657
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: Phosphorous incorporation into palladium tin nanoparticles for the electrocatalytic
formate oxidation reaction
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 936
year: '2023'
...
---
_id: '14404'
abstract:
- lang: eng
text: A light-triggered fabrication method extends the functionality of printable
nanomaterials
acknowledgement: The authors thank the Werner-Siemens-Stiftung and the Institute of
Science and Technology Austria for financial support.
article_processing_charge: No
article_type: letter_note
author:
- first_name: Daniel
full_name: Balazs, Daniel
id: 302BADF6-85FC-11EA-9E3B-B9493DDC885E
last_name: Balazs
orcid: 0000-0001-7597-043X
- first_name: Maria
full_name: Ibáñez, Maria
id: 43C61214-F248-11E8-B48F-1D18A9856A87
last_name: Ibáñez
orcid: 0000-0001-5013-2843
citation:
ama: Balazs D, Ibáñez M. Widening the use of 3D printing. Science. 2023;381(6665):1413-1414.
doi:10.1126/science.adk3070
apa: Balazs, D., & Ibáñez, M. (2023). Widening the use of 3D printing. Science.
AAAS. https://doi.org/10.1126/science.adk3070
chicago: Balazs, Daniel, and Maria Ibáñez. “Widening the Use of 3D Printing.” Science.
AAAS, 2023. https://doi.org/10.1126/science.adk3070.
ieee: D. Balazs and M. Ibáñez, “Widening the use of 3D printing,” Science,
vol. 381, no. 6665. AAAS, pp. 1413–1414, 2023.
ista: Balazs D, Ibáñez M. 2023. Widening the use of 3D printing. Science. 381(6665),
1413–1414.
mla: Balazs, Daniel, and Maria Ibáñez. “Widening the Use of 3D Printing.” Science,
vol. 381, no. 6665, AAAS, 2023, pp. 1413–14, doi:10.1126/science.adk3070.
short: D. Balazs, M. Ibáñez, Science 381 (2023) 1413–1414.
date_created: 2023-10-08T22:01:16Z
date_published: 2023-09-29T00:00:00Z
date_updated: 2023-10-09T07:32:58Z
day: '29'
department:
- _id: MaIb
- _id: LifeSc
doi: 10.1126/science.adk3070
external_id:
pmid:
- '37769110'
intvolume: ' 381'
issue: '6665'
language:
- iso: eng
month: '09'
oa_version: None
page: 1413-1414
pmid: 1
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
Semiconductors for Waste Heat Recovery'
publication: Science
publication_identifier:
eissn:
- 1095-9203
publication_status: published
publisher: AAAS
quality_controlled: '1'
scopus_import: '1'
status: public
title: Widening the use of 3D printing
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 381
year: '2023'
...
---
_id: '13216'
abstract:
- lang: eng
text: Physical catalysts often have multiple sites where reactions can take place.
One prominent example is single-atom alloys, where the reactive dopant atoms can
preferentially locate in the bulk or at different sites on the surface of the
nanoparticle. However, ab initio modeling of catalysts usually only considers
one site of the catalyst, neglecting the effects of multiple sites. Here, nanoparticles
of copper doped with single-atom rhodium or palladium are modeled for the dehydrogenation
of propane. Single-atom alloy nanoparticles are simulated at 400–600 K, using
machine learning potentials trained on density functional theory calculations,
and then the occupation of different single-atom active sites is identified using
a similarity kernel. Further, the turnover frequency for all possible sites is
calculated for propane dehydrogenation to propene through microkinetic modeling
using density functional theory calculations. The total turnover frequencies of
the whole nanoparticle are then described from both the population and the individual
turnover frequency of each site. Under operating conditions, rhodium as a dopant
is found to almost exclusively occupy (111) surface sites while palladium as a
dopant occupies a greater variety of facets. Undercoordinated dopant surface sites
are found to tend to be more reactive for propane dehydrogenation compared to
the (111) surface. It is found that considering the dynamics of the single-atom
alloy nanoparticle has a profound effect on the calculated catalytic activity
of single-atom alloys by several orders of magnitude.
acknowledgement: "B.C. acknowledges resources provided by the Cambridge Tier2 system
operated by the University of Cambridge Research\r\nComputing Service funded by
EPSRC Tier-2 capital grant EP/\r\nP020259/1."
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Rhys
full_name: Bunting, Rhys
id: 91deeae8-1207-11ec-b130-c194ad5b50c6
last_name: Bunting
orcid: 0000-0001-6928-074X
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Tina
full_name: Torabi, Tina
last_name: Torabi
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: 'Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy
nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 2023;145(27):14894-14902. doi:10.1021/jacs.3c04030'
apa: 'Bunting, R., Wodaczek, F., Torabi, T., & Cheng, B. (2023). Reactivity
of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.3c04030'
chicago: 'Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity
of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.”
Journal of the American Chemical Society. American Chemical Society, 2023.
https://doi.org/10.1021/jacs.3c04030.'
ieee: 'R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane,” Journal of the
American Chemical Society, vol. 145, no. 27. American Chemical Society, pp.
14894–14902, 2023.'
ista: 'Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 145(27), 14894–14902.'
mla: 'Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling
the Dehydrogenation of Propane.” Journal of the American Chemical Society,
vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:10.1021/jacs.3c04030.'
short: R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical
Society 145 (2023) 14894–14902.
date_created: 2023-07-12T09:16:40Z
date_published: 2023-06-30T00:00:00Z
date_updated: 2023-10-11T08:45:10Z
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doi: 10.1021/jacs.3c04030
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title: 'Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation
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