Electronic and geometric effects in an Au@NiO core–shell nanocatalyst on the oxidative esterification of aldehydes

Zhan, Shaoqi; Song, Haohong; Wu, Zili; Jiang, De-en

doi:10.1039/D4NR03302G

Title: Electronic and geometric effects in an Au@NiO core–shell nanocatalyst on the oxidative esterification of aldehydes

Journal Article · 15 January 2025 · Nanoscale

DOI: https://doi.org/10.1039/D4NR03302G · OSTI ID:2502118

^[1];

^[2];

^[3];

^[4]

Department of Chemistry – Ångström Laboratory, Uppsala University, Box 523, 751 20 Uppsala, Sweden
Interdisciplinary Materials Science, Vanderbilt University, Nashville, Tennessee, 37235, USA
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA

Density functional theory and microkinetic modeling show that an Au@NiO core–shell nanostructure enhances the oxidative esterification of aldehydes by electron transfer from NiO to Au, stabilizing intermediates and lowering activation energies.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 2502118

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 3 Vol. 17; ISSN NANOHL; ISSN 2040-3364

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

Country of Publication:: United Kingdom

Language:: English

References (39)

Engineering Heterogeneous Catalysis with Strong Metal–Support Interactions: Characterization, Theory and Manipulation Pu, Tiancheng; Zhang, Wenhao; Zhu, Minghui Angewandte Chemie International Edition, Vol. 62, Issue 4 https://doi.org/10.1002/anie.202212278	journal	December 2022
Paths to which the nudged elastic band converges Sheppard, Daniel; Henkelman, Graeme Journal of Computational Chemistry, Vol. 32, Issue 8 https://doi.org/10.1002/jcc.21748	journal	February 2011
Tuning the Core–Shell Structure of Au144@Fe2O3 for Optimal Catalytic Activity for CO Oxidation Lukosi, Michelle; Tian, Chengcheng; Li, Xinyi Catalysis Letters, Vol. 148, Issue 8 https://doi.org/10.1007/s10562-018-2437-x	journal	June 2018
Strong metal-support interactions: Occurrence among the binary oxides of groups IIA?VB Tauster, S. Journal of Catalysis, Vol. 55, Issue 1 https://doi.org/10.1016/0021-9517(78)90182-3	journal	October 1978
Vapor phase hydrochlorination of acetylene: Correlation of catalytic activity of supported metal chloride catalysts Hutchings, G. Journal of Catalysis, Vol. 96, Issue 1 https://doi.org/10.1016/0021-9517(85)90383-5	journal	November 1985
The work function of gold Sachtler, W. M. H.; Dorgelo, G. J. H.; Holscher, A. A. Surface Science, Vol. 5, Issue 2 https://doi.org/10.1016/0039-6028(66)90083-5	journal	October 1966
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
CO hydrogenation over RhVO4/SiO2, Rh/V2O3 and Rh/SiO2 catalysts: reduction and regeneration of RhVO4 Ito, Shin-ichi; Chibana, Chikashi; Nagashima, Ken Applied Catalysis A: General, Vol. 236, Issue 1-2 https://doi.org/10.1016/S0926-860X(02)00283-1	journal	September 2002
Influence of the conditions of thermal treatments and of storage on the size of the gold particles in Au/TiO2 samples Zanella, Rodolfo; Louis, Catherine Catalysis Today, Vol. 107-108 https://doi.org/10.1016/j.cattod.2005.07.008	journal	October 2005
Encapsulated Metal Nanoparticles for Catalysis Gao, Chuanbo; Lyu, Fenglei; Yin, Yadong Chemical Reviews, Vol. 121, Issue 2 https://doi.org/10.1021/acs.chemrev.0c00237	journal	June 2020
Importance of Size and Contact Structure of Gold Nanoparticles for the Genesis of Unique Catalytic Processes Ishida, Tamao; Murayama, Toru; Taketoshi, Ayako Chemical Reviews, Vol. 120, Issue 2 https://doi.org/10.1021/acs.chemrev.9b00551	journal	December 2019
Role of the Support in Gold-Containing Nanoparticles as Heterogeneous Catalysts Sankar, Meenakshisundaram; He, Qian; Engel, Rebecca V. Chemical Reviews, Vol. 120, Issue 8 https://doi.org/10.1021/acs.chemrev.9b00662	journal	March 2020
Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core–Shell Catalyst in Aerobic Oxidation Hayashi, Akihide; Ato, Yoshinori; Tada, Kohei The Journal of Physical Chemistry C, Vol. 124, Issue 31 https://doi.org/10.1021/acs.jpcc.0c04443	journal	July 2020
Functionalized Nickel Oxide Hole Contact Layers: Work Function versus Conductivity Hietzschold, Sebastian; Hillebrandt, Sabina; Ullrich, Florian ACS Applied Materials & Interfaces, Vol. 9, Issue 45 https://doi.org/10.1021/acsami.7b12784	journal	November 2017
Alcohol-Induced Low-Temperature Blockage of Supported-Metal Catalysts for Enhanced Catalysis Polo-Garzon, Felipe; Blum, Thomas F.; Fung, Victor ACS Catalysis, Vol. 10, Issue 15 https://doi.org/10.1021/acscatal.0c02452	journal	July 2020
Metal Support Interaction in Pt Nanoparticles Partially Confined in the Mesopores of Microsized Mesoporous CeO ₂ for Highly Efficient Purification of Volatile Organic Compounds Mao, Mingyang; Lv, Haiqin; Li, Yuanzhi ACS Catalysis, Vol. 6, Issue 1 https://doi.org/10.1021/acscatal.5b02371	journal	December 2015
Evidence for near-Surface NiOOH Species in Solution-Processed NiO _x Selective Interlayer Materials: Impact on Energetics and the Performance of Polymer Bulk Heterojunction Photovoltaics Ratcliff, Erin L.; Meyer, Jens; Steirer, K. Xerxes Chemistry of Materials, Vol. 23, Issue 22 https://doi.org/10.1021/cm202296p	journal	November 2011
Aerobic Oxidative Esterification of Aldehydes with Alcohols by Gold–Nickel Oxide Nanoparticle Catalysts with a Core–Shell Structure Suzuki, Ken; Yamaguchi, Tatsuo; Matsushita, Ken ACS Catalysis, Vol. 3, Issue 8 https://doi.org/10.1021/cs4004084	journal	July 2013
Strong metal-support interactions. Group 8 noble metals supported on titanium dioxide Tauster, S. J.; Fung, S. C.; Garten, R. L. Journal of the American Chemical Society, Vol. 100, Issue 1 https://doi.org/10.1021/ja00469a029	journal	January 1978
Strong Metal–Support Interactions between Gold Nanoparticles and Nonoxides Tang, Hailian; Wei, Jiake; Liu, Fei Journal of the American Chemical Society, Vol. 138, Issue 1 https://doi.org/10.1021/jacs.5b11306	journal	December 2015
Boosting the catalysis of gold by O2 activation at Au-SiO2 interface Zhang, Yunlai; Zhang, Junying; Zhang, Bingsen Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-14241-8	journal	January 2020
Harnessing strong metal–support interactions via a reverse route Wu, Peiwen; Tan, Shuai; Moon, Jisue Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16674-y	journal	June 2020
Tuning reactivity of Fischer–Tropsch synthesis by regulating TiOx overlayer over Ru/TiO2 nanocatalysts Zhang, Yaru; Yang, Xiaoli; Yang, Xiaofeng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17044-4	journal	June 2020
Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity van Deelen, Tom W.; Hernández Mejía, Carlos; de Jong, Krijn P. Nature Catalysis, Vol. 2, Issue 11 https://doi.org/10.1038/s41929-019-0364-x	journal	November 2019
Metallic influence on the atomic structure and optical activity of ligand-protected nanoparticles: a comparison between Ag and Au Hidalgo, Francisco; Noguez, Cecilia; Olvera de la Cruz, Monica Nanoscale, Vol. 6, Issue 6 https://doi.org/10.1039/C3NR06202C	journal	January 2014
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations Ferrari, Anna Maria; Pisani, Cesare; Cinquini, Fabrizio The Journal of Chemical Physics, Vol. 127, Issue 17 https://doi.org/10.1063/1.2796154	journal	November 2007
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Conditioning of quasi-Newton methods for function minimization Shanno, D. F. Mathematics of Computation, Vol. 24, Issue 111 https://doi.org/10.1090/S0025-5718-1970-0274029-X	journal	September 1970
Updating quasi-Newton matrices with limited storage Nocedal, Jorge Mathematics of Computation, Vol. 35, Issue 151 https://doi.org/10.1090/S0025-5718-1980-0572855-7	journal	September 1980
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
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
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
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
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties Valden, M. Science, Vol. 281, Issue 5383 https://doi.org/10.1126/science.281.5383.1647	journal	September 1998
STRONG METAL-SUPPORT INTERACTION (SMSI) BEHAVIOR OF Rh/Nb2O5 CATALYST STUDIED BY ETHANE HYDROGENOLYSIS AND HYDROGEN CHEMISORPTION Kunimori, Kimio; Ito, Katsunori; Iwai, Kiyoyuki Chemistry Letters, Vol. 15, Issue 4 https://doi.org/10.1246/cl.1986.573	journal	April 1986
Novel Gold Catalysts for the Oxidation of Carbon Monoxide at a Temperature far Below 0 °C Haruta, Masatake; Kobayashi, Tetsuhiko; Sano, Hiroshi Chemistry Letters, Vol. 16, Issue 2 https://doi.org/10.1246/cl.1987.405	journal	February 1987
Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst Hayashi, Akihide; Ato, Yoshinori; Tada, Kohei e-Journal of Surface Science and Nanotechnology, Vol. 16, Issue 0 https://doi.org/10.1380/ejssnt.2018.242	journal	June 2018

Similar Records

Nanoscale Au-In alloy-oxide core-shell particles as electrocatalysts for efficient hydroquinone detection

Journal Article · 2015 · Journal of Physical Chemistry. C · OSTI ID:1228857

Sutter, E.; Tong, X.; Medina-Plaza, C.; +2 more

In Situ Phase Separation of NiAu Alloy Nanoparticles for Preparing Highly Active Au/NiO CO Oxidation Catalysts

Journal Article · 2007 · ChemPhysChem · OSTI ID:1059305

Zhou, Shenghu; Yin, Hongfeng; Schwartz, Viviane; +3 more

Core–Shell Au@Metal-Oxide Nanoparticle Electrocatalysts for Enhanced Oxygen Evolution

Journal Article · 2017 · Nano Letters · OSTI ID:1425885

Strickler, Alaina L.; Escudero-Escribano, Marı́a; Jaramillo, Thomas F.

Title: Electronic and geometric effects in an Au@NiO core–shell nanocatalyst on the oxidative esterification of aldehydes

Citation Formats

References (39)

Similar Records

Related Subjects