Single-atom vs. single-superatom as catalysts for ammonia production

Kilic, Mehmet Emin; Jena, Puru

doi:10.1039/D4CC04862H

Title: Single-atom vs. single-superatom as catalysts for ammonia production

Journal Article · 12 February 2025 · ChemComm

DOI: https://doi.org/10.1039/D4CC04862H · OSTI ID:2500917

^[1];

^[1]

Physics Department, Virginia Commonwealth University, Richmond, VA 23284, USA

A new class of single-superatom catalyst (TiO, ZrO, and WC) supported on graphene is shown to outperform the stability and activity of their corresponding single-atom catalysts (Ni, Pd and Pt) for the electrochemical nitrogen reduction reaction.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; FG02-96ER45579

OSTI ID:: 2500917

Journal Information:: ChemComm, Journal Name: ChemComm Journal Issue: 15 Vol. 61; ISSN CHCOFS; ISSN 1359-7345

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (34)

Intrinsic Dinitrogen Activation at Bare Metal Atoms Himmel, Hans‐Jörg; Reiher, Markus Angewandte Chemie International Edition, Vol. 45, Issue 38 https://doi.org/10.1002/anie.200502892	journal	September 2006
CO ₂ Activation and Hydrogenation by PtH _n ⁻ Cluster Anions Zhang, Xinxing; Liu, Gaoxiang; Meiwes-Broer, Karl-Heinz Angewandte Chemie International Edition, Vol. 55, Issue 33 https://doi.org/10.1002/anie.201604308	journal	July 2016
Heteronuclear Trimetallic MFe₂ and M₂Fe (M=V, Nb, and Ta) Clusters for Dinitrogen Activation Wang, Ya Ya; Ding, Xun‐Lei; Ji, Zhi‐Wen ChemPhysChem, Vol. 24, Issue 12 https://doi.org/10.1002/cphc.202200952	journal	April 2023
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT: Tool to Extract Chemical Bonding Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L. Journal of Computational Chemistry, Vol. 37, Issue 11 https://doi.org/10.1002/jcc.24300	journal	February 2016
Single‐Atom Catalysts and Dual‐Atom Catalysts for CO₂ Electroreduction: Competition or Cooperation? Shao, Yueyue; Yuan, Qunhui; Zhou, Jia Small, Vol. 19, Issue 40 https://doi.org/10.1002/smll.202303446	journal	June 2023
Catalytic Potential of Supported Superatoms Kilic, Mehmet Emin; Jena, Puru Small https://doi.org/10.1002/smll.202403888	journal	July 2024
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
Gas-phase CO2 activation with single electrons, metal atoms, clusters, and molecules Wang, Ruijing; Liu, Gaoxiang; Kim, Seong Keun Journal of Energy Chemistry, Vol. 63 https://doi.org/10.1016/j.jechem.2021.09.030	journal	December 2021
Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials Jena, Puru; Sun, Qiang Chemical Reviews, Vol. 118, Issue 11 https://doi.org/10.1021/acs.chemrev.7b00524	journal	May 2018
Activation of Small Molecules by Modified Dodecaborate Anions Kilic, Mehmet Emin; Jena, Puru The Journal of Physical Chemistry A, Vol. 128, Issue 11 https://doi.org/10.1021/acs.jpca.3c07361	journal	March 2024
Dinitrogen Activation and Functionalization by Heteronuclear Metal Cluster Anions FeV₂C₂^– at Room Temperature Mou, Li-Hui; Li, Yao; Li, Zi-Yu The Journal of Physical Chemistry Letters, Vol. 11, Issue 23 https://doi.org/10.1021/acs.jpclett.0c02921	journal	November 2020
Catalytic Potential of [B₁₂X₁₁]^2– (X = F, Cl, Br, I, CN) Dianions Kilic, Mehmet Emin; Jena, Puru The Journal of Physical Chemistry Letters, Vol. 14, Issue 39 https://doi.org/10.1021/acs.jpclett.3c02222	journal	September 2023
Dual and Triple Atom Electrocatalysts for Energy Conversion (CO₂RR, NRR, ORR, OER, and HER): Synthesis, Characterization, and Activity Evaluation Roth-Zawadzki, Adam M.; Nielsen, Alexander J.; Tankard, Rikke E. ACS Catalysis, Vol. 14, Issue 2 https://doi.org/10.1021/acscatal.3c05000	journal	January 2024
Heterogeneous Atomic Catalysts Overcoming the Limitations of Single-Atom Catalysts Jeong, Hojin; Shin, Sangyong; Lee, Hyunjoo ACS Nano, Vol. 14, Issue 11 https://doi.org/10.1021/acsnano.0c06610	journal	November 2020
CO ₂ Hydrogenation to Formate and Formic Acid by Bimetallic Palladium–Copper Hydride Clusters Liu, Gaoxiang; Poths, Patricia; Zhang, Xinxing Journal of the American Chemical Society, Vol. 142, Issue 17 https://doi.org/10.1021/jacs.0c01855	journal	April 2020
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
N ₂ Activation by Neutral Ruthenium Clusters Kerpal, Christian; Harding, Dan J.; Lyon, Jonathan T. The Journal of Physical Chemistry C, Vol. 117, Issue 23 https://doi.org/10.1021/jp401876b	journal	May 2013
Activity Descriptors for CO ₂ Electroreduction to Methane on Transition-Metal Catalysts Peterson, Andrew A.; Nørskov, Jens K. The Journal of Physical Chemistry Letters, Vol. 3, Issue 2 https://doi.org/10.1021/jz201461p	journal	January 2012
Beyond the Periodic Table of Elements: The Role of Superatoms Jena, Puru The Journal of Physical Chemistry Letters, Vol. 4, Issue 9 https://doi.org/10.1021/jz400156t	journal	April 2013
Detonator of the population explosion Smil, Vaclav Nature, Vol. 400, Issue 6743 https://doi.org/10.1038/22672	journal	July 1999
Ammonia transformed Fryzuk, Michael D. Nature, Vol. 427, Issue 6974 https://doi.org/10.1038/427498a	journal	February 2004
Single-atom catalysis of CO oxidation using Pt1/FeOx Qiao, Botao; Wang, Aiqin; Yang, Xiaofeng Nature Chemistry, Vol. 3, Issue 8 https://doi.org/10.1038/nchem.1095	journal	July 2011
How a century of ammonia synthesis changed the world Erisman, Jan Willem; Sutton, Mark A.; Galloway, James Nature Geoscience, Vol. 1, Issue 10 https://doi.org/10.1038/ngeo325	journal	September 2008
Heterogeneous single-atom catalysis Wang, Aiqin; Li, Jun; Zhang, Tao Nature Reviews Chemistry, Vol. 2, Issue 6 https://doi.org/10.1038/s41570-018-0010-1	journal	May 2018
Catalysts for nitrogen reduction to ammonia Foster, Shelby L.; Bakovic, Sergio I. Perez; Duda, Royce D. Nature Catalysis, Vol. 1, Issue 7 https://doi.org/10.1038/s41929-018-0092-7	journal	July 2018
Converting CO2 to formic acid by tuning quantum states in metal chalcogenide clusters Sengupta, Turbasu; Khanna, Shiv N. Communications Chemistry, Vol. 6, Issue 1 https://doi.org/10.1038/s42004-023-00851-3	journal	March 2023
A theoretical evaluation of possible transition metal electro-catalysts for N ₂ reduction Skúlason, Egill; Bligaard, Thomas; Gudmundsdóttir, Sigrídur Phys. Chem. Chem. Phys., Vol. 14, Issue 3 https://doi.org/10.1039/C1CP22271F	journal	January 2012
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene Tang, Yanan; Yang, Zongxian; Dai, Xianqi Physical Chemistry Chemical Physics, Vol. 14, Issue 48 https://doi.org/10.1039/c2cp41441d	journal	January 2012
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
Potential of ZrO clusters as replacement Pd catalyst Behera, Swayamprabha; King, Nicholas; Samanta, Devleena The Journal of Chemical Physics, Vol. 141, Issue 3 https://doi.org/10.1063/1.4887086	journal	July 2014
Superatom spectroscopy and the electronic state correlation between elements and isoelectronic molecular counterparts Peppernick, S. J.; Gunaratne, K. D. D.; Castleman, A. W. Proceedings of the National Academy of Sciences, Vol. 107, Issue 3 https://doi.org/10.1073/pnas.0911240107	journal	December 2009
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
First-principles study of metal adatom adsorption on graphene Chan, Kevin T.; Neaton, J. B.; Cohen, Marvin L. Physical Review B, Vol. 77, Issue 23 https://doi.org/10.1103/PhysRevB.77.235430	journal	June 2008
Assembling crystals from clusters Khanna, S. N.; Jena, P. Physical Review Letters, Vol. 69, Issue 11 https://doi.org/10.1103/PhysRevLett.69.1664	journal	September 1992

Similar Records

Potential of ZrO clusters as replacement Pd catalyst

Journal Article · 2014 · Journal of Chemical Physics · OSTI ID:22419888

Behera, Swayamprabha; King, Nicholas; Jena, Puru; +1 more

Single-site catalyst promoters accelerate metal-catalyzed nitroarene hydrogenation

Journal Article · 2018 · Nature Communications · OSTI ID:1511705

Wang, Liang; Guan, Erjia; Zhang, Jian; +8 more

A Universal Seeding Strategy to Synthesize Single Atom Catalysts on 2D Materials for Electrocatalytic Applications

Journal Article · 2019 · Advanced Functional Materials · OSTI ID:1580282

Zhao, Shiyong; Chen, Guangxu; Zhou, Guangmin; +8 more

Title: Single-atom vs. single-superatom as catalysts for ammonia production

Citation Formats

References (34)

Similar Records

Related Subjects