General Descriptors for CO[subscript 2]-Assisted Selective C?H/C?C Bond Scission in Ethane

Xie, Zhenhua; Wang, Xuelong; Chen, Xiaobo; Liu, Ping; Chen, Jingguang G.

doi:10.1021/jacs.1c13415

Title: General Descriptors for CO[subscript 2]-Assisted Selective C?H/C?C Bond Scission in Ethane

Journal Article · 01 February 2022 · J. Am. Chem. Soc.

DOI:https://doi.org/10.1021/jacs.1c13415· OSTI ID:1900924

Xie, Zhenhua; Wang, Xuelong; Chen, Xiaobo; Liu, Ping; Chen, Jingguang G.

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - Office Of Science; DOE - BASIC ENERGY SCIENCES

OSTI ID:: 1900924

Journal Information:: J. Am. Chem. Soc., Vol. 144, Issue (9)

Country of Publication:: United States

Language:: ENGLISH

References (49)

Irreversible climate change due to carbon dioxide emissions Solomon, Susan; Plattner, Gian-Kasper; Knutti, Reto Proceedings of the National Academy of Sciences, Vol. 106, Issue 6 https://doi.org/10.1073/pnas.0812721106	journal	January 2009
Effects of fossil fuel and total anthropogenic emission removal on public health and climate Lelieveld, J.; Klingmüller, K.; Pozzer, A. Proceedings of the National Academy of Sciences, Vol. 116, Issue 15 https://doi.org/10.1073/pnas.1819989116	journal	March 2019
Estimating a social cost of carbon for global energy consumption Rode, Ashwin; Carleton, Tamma; Delgado, Michael Nature, Vol. 598, Issue 7880 https://doi.org/10.1038/s41586-021-03883-8	journal	October 2021
The technological and economic prospects for CO2 utilization and removal Hepburn, Cameron; Adlen, Ella; Beddington, John Nature, Vol. 575, Issue 7781 https://doi.org/10.1038/s41586-019-1681-6	journal	November 2019
Recent advances in carbon dioxide hydrogenation to produce olefins and aromatics Wang, Dong; Xie, Zhenhua; Porosoff, Marc D. Chem, Vol. 7, Issue 9 https://doi.org/10.1016/j.chempr.2021.02.024	journal	September 2021
Towards the development of the emerging process of CO ₂ heterogenous hydrogenation into high-value unsaturated heavy hydrocarbons Wei, Jian; Yao, Ruwei; Han, Yu Chemical Society Reviews, Vol. 50, Issue 19 https://doi.org/10.1039/D1CS00260K	journal	January 2021
New horizon in C1 chemistry: breaking the selectivity limitation in transformation of syngas and hydrogenation of CO ₂ into hydrocarbon chemicals and fuels Zhou, Wei; Cheng, Kang; Kang, Jincan Chemical Society Reviews, Vol. 48, Issue 12 https://doi.org/10.1039/C8CS00502H	journal	January 2019
Net reduction of CO2 via its thermocatalytic and electrocatalytic transformation reactions in standard and hybrid processes Tackett, Brian M.; Gomez, Elaine; Chen, Jingguang G. Nature Catalysis, Vol. 2, Issue 5 https://doi.org/10.1038/s41929-019-0266-y	journal	April 2019
Industrial carbon dioxide capture and utilization: state of the art and future challenges Gao, Wanlin; Liang, Shuyu; Wang, Rujie Chemical Society Reviews, Vol. 49, Issue 23 https://doi.org/10.1039/D0CS00025F	journal	January 2020
Shale gas monetization – A review of downstream processing to chemicals and fuels Al-Douri, Ahmad; Sengupta, Debalina; El-Halwagi, Mahmoud M. Journal of Natural Gas Science and Engineering, Vol. 45 https://doi.org/10.1016/j.jngse.2017.05.016	journal	September 2017
Bimetallic-Derived Catalysts and Their Application in Simultaneous Upgrading of CO2 and Ethane Xie, Zhenhua; Winter, Lea R.; Chen, Jingguang G. Matter, Vol. 4, Issue 2 https://doi.org/10.1016/j.matt.2020.11.013	journal	February 2021
Simultaneously upgrading CO ₂ and light alkanes into value‐added products Xie, Zhenhua; Gomez, Elaine; Chen, Jingguang G. AIChE Journal, Vol. 67, Issue 5 https://doi.org/10.1002/aic.17249	journal	March 2021
Interfacial Active Sites for CO2 Assisted Selective Cleavage of C–C/C–H Bonds in Ethane Xie, Zhenhua; Tian, Dong; Xie, Meng Chem, Vol. 6, Issue 10 https://doi.org/10.1016/j.chempr.2020.07.011	journal	October 2020
Active sites for tandem reactions of CO ₂ reduction and ethane dehydrogenation Yan, Binhang; Yao, Siyu; Kattel, Shyam Proceedings of the National Academy of Sciences, Vol. 115, Issue 33 https://doi.org/10.1073/pnas.1806950115	journal	July 2018
Identifying Different Types of Catalysts for CO ₂ Reduction by Ethane through Dry Reforming and Oxidative Dehydrogenation Porosoff, Marc D.; Myint, Myat Noe Zin; Kattel, Shyam Angewandte Chemie International Edition, Vol. 54, Issue 51 https://doi.org/10.1002/anie.201508128	journal	November 2015
Tandem Reactions of CO ₂ Reduction and Ethane Aromatization Gomez, Elaine; Nie, Xiaowa; Lee, Ji Hoon Journal of the American Chemical Society, Vol. 141, Issue 44 https://doi.org/10.1021/jacs.9b08538	journal	October 2019
Coupling CO2 reduction with ethane aromatization for enhancing catalytic stability of iron-modified ZSM-5 Xie, Zhenhua; Gomez, Elaine; Wang, Dong Journal of Energy Chemistry, Vol. 66 https://doi.org/10.1016/j.jechem.2021.08.005	journal	March 2022
Reactions of CO2 and ethane enable CO bond insertion for production of C3 oxygenates Xie, Zhenhua; Xu, Yuanguo; Xie, Meng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15849-x	journal	April 2020
C–H bond activation in light alkanes: a theoretical perspective Wang, Yalan; Hu, Ping; Yang, Jia Chemical Society Reviews, Vol. 50, Issue 7 https://doi.org/10.1039/D0CS01262A	journal	January 2021
Design and tailoring of advanced catalytic process for light alkanes upgrading Chen, Wenyao; Duan, Xuezhi; Zhou, Xinggui EcoMat, Vol. 3, Issue 2 https://doi.org/10.1002/eom2.12095	journal	March 2021
Isolated metal atoms and clusters for alkane activation: Translating knowledge from enzymatic and homogeneous to heterogeneous systems Liu, Lichen; Corma, Avelino Chem, Vol. 7, Issue 9 https://doi.org/10.1016/j.chempr.2021.04.001	journal	September 2021
Dry Reforming of Ethane and Butane with CO ₂ over PtNi/CeO ₂ Bimetallic Catalysts Yan, Binhang; Yang, Xiaofang; Yao, Siyu ACS Catalysis, Vol. 6, Issue 11 https://doi.org/10.1021/acscatal.6b02176	journal	September 2016
Effects of oxide supports on the CO2 reforming of ethane over Pt-Ni bimetallic catalysts Xie, Zhenhua; Yan, Binhang; Lee, Ji Hoon Applied Catalysis B: Environmental, Vol. 245 https://doi.org/10.1016/j.apcatb.2018.12.070	journal	May 2019
Reforming and oxidative dehydrogenation of ethane with CO2 as a soft oxidant over bimetallic catalysts Myint, MyatNoeZin; Yan, Binhang; Wan, Jie Journal of Catalysis, Vol. 343 https://doi.org/10.1016/j.jcat.2016.02.004	journal	November 2016
Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors Calle-Vallejo, F.; Tymoczko, J.; Colic, V. Science, Vol. 350, Issue 6257 https://doi.org/10.1126/science.aab3501	journal	October 2015
First-principles design of a single-atom–alloy propane dehydrogenation catalyst Hannagan, Ryan T.; Giannakakis, Georgios; Réocreux, Romain Science, Vol. 372, Issue 6549 https://doi.org/10.1126/science.abg8389	journal	June 2021
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis Medford, Andrew J.; Vojvodic, Aleksandra; Hummelshøj, Jens S. Journal of Catalysis, Vol. 328 https://doi.org/10.1016/j.jcat.2014.12.033	journal	August 2015
Structure and properties of vanadium oxide-zirconia catalysts for propane oxidative dehydrogenation Khodakov, A.; Yang, J.; Su, S. Journal of Catalysis, Vol. 177, Issue 2 https://doi.org/10.1006/jcat.1998.2143	journal	July 1998
PdIn intermetallic nanoparticles for the Hydrogenation of CO2 to Methanol García-Trenco, Andrés; Regoutz, Anna; White, Edward R. Applied Catalysis B: Environmental, Vol. 220 https://doi.org/10.1016/j.apcatb.2017.07.069	journal	January 2018
Nature of the metal-support interface in supported metal catalysts: Results from X-ray absorption spectroscopy Koningsberger, D. C.; Gates, B. C. Catalysis Letters, Vol. 14, Issue 3-4 https://doi.org/10.1007/BF00769664	journal	January 1992
Structure and nature of the metal-support interface: characterization of iridium clusters on magnesium oxide by extended x-ray absorption fine structure spectroscopy Van Zon, F. B. M.; Maloney, S. D.; Gates, B. C. Journal of the American Chemical Society, Vol. 115, Issue 22 https://doi.org/10.1021/ja00075a055	journal	November 1993
Phase change of bimetallic PdCo electrocatalysts caused by different heat-treatment temperatures: Effect on oxygen reduction reaction activity Kim, Dae-Suk; Kim, Jun-Hyuk; Jeong, Il-Kyoung Journal of Catalysis, Vol. 290 https://doi.org/10.1016/j.jcat.2012.03.001	journal	June 2012
Adsorbate-Driven Morphological Changes of a Gold Surface at Low Temperatures Hrbek, Jan; Hoffmann, Friedrich M.; Park, Joon B. Journal of the American Chemical Society, Vol. 130, Issue 51 https://doi.org/10.1021/ja8081268	journal	December 2008
Nature of Oxidation of the Au(111) Surface: Experimental and Theoretical Investigation Baker, Thomas A.; Xu, Bingjun; Liu, Xiaoying The Journal of Physical Chemistry C, Vol. 113, Issue 38 https://doi.org/10.1021/jp9052192	journal	August 2009
A versatile sample-environment cell for non-ambient X-ray scattering experiments Chupas, Peter J.; Chapman, Karena W.; Kurtz, Charles Journal of Applied Crystallography, Vol. 41, Issue 4 https://doi.org/10.1107/S0021889808020165	journal	July 2008
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
EXAFS study of hydrogen intercalation into ReO ₃ using the evolutionary algorithm Timoshenko, J.; Kuzmin, A.; Purans, J. Journal of Physics: Condensed Matter, Vol. 26, Issue 5 https://doi.org/10.1088/0953-8984/26/5/055401	journal	January 2014
Tests for Transport Limitations in Experimental Catalytic Reactors Mears, D. E. Industrial & Engineering Chemistry Process Design and Development, Vol. 10, Issue 4 https://doi.org/10.1021/i260040a020	journal	October 1971
Interpretation of Measurements in Experimental Catalysis Weisz, P. B.; Prater, C. D. Advances in Catalysis, Vol. 6, p. 143-196 https://doi.org/10.1016/S0360-0564(08)60390-9	book	January 1954
Comparison of Methodologies of Activation Barrier Measurements for Reactions with Deactivation Xie, Zhenhua; Yan, Binhang; Zhang, Li Industrial & Engineering Chemistry Research, Vol. 56, Issue 5 https://doi.org/10.1021/acs.iecr.6b04626	journal	January 2017
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Neugebauer, Jörg; Scheffler, Matthias Physical Review B, Vol. 46, Issue 24 https://doi.org/10.1103/PhysRevB.46.16067	journal	December 1992

Similar Records

General Descriptors for CO₂-Assisted Selective C–H/C–C Bond Scission in Ethane

Journal Article · 2023 · Journal of the American Chemical Society · OSTI ID:1900924

Xie, Z; Wang, X.; Chen, X.; +2 more

Interfacial Active Sites for CO[subscript 2] Assisted Selective Cleavage of C-C/C-H Bonds in Ethane

Journal Article · 2020 · Chem · OSTI ID:1900924

Xie, Zhenhua; Tian, Dong; Xie, Meng; +9 more

Interfacial Active Sites for CO₂ Assisted Selective Cleavage of C–C/C–H Bonds in Ethane

Journal Article · 2020 · Chem · OSTI ID:1900924

Xie, Zhenhua; Tian, Dong; Xie, Meng; +9 more

Title: General Descriptors for CO[subscript 2]-Assisted Selective C?H/C?C Bond Scission in Ethane

Citation Formats

References (49)

Similar Records

Related Subjects