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Role of chromium in Cr–Fe oxide catalysts for high temperature water-gas shift reaction – A DFT study

International journal of hydrogen energy, 2021-05, Vol.46 (33), p.17154-17162

2021

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Thermal stability and SO2 resistance of Pd/Rh-perovskite based three-way catalyst wash-coated on cordierite monoliths

Chemical engineering communications, 2023-02, Vol.210 (2), p.205-222

2023

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A DFT study on CO oxidation on Pd4 and Rh4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce0.75Zr0.25O2 supports for TWC applications

Applied surface science, 2013-11, Vol.285, p.927-936

2013

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A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

Surface science, 2010-06, Vol.604 (11-12), p.1029-1033

2010

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N2O decomposition on Fe-and Co-ZSM-5 : A density functional study

Catalysis today, 2008-09, Vol.137 (2-4), p.410-417

2008

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DFT investigation of high temperature water gas shift reaction on chromium-iron mixed oxide catalyst

International journal of hydrogen energy, 2014-11, Vol.39 (34), p.19563-19569

2014

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Adsorption of water and ammonia on TiO2-anatase cluster models

Surface science, 2006-06, Vol.600 (12), p.2457-2469

2006

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A density functional theory study of C–H bond activation of methane on a bridge site of M–O–M-ZSM-5 Clusters (M = Au, Ag, Fe and Cu)

Microporous and mesoporous materials, 2011-02, Vol.138 (1), p.68-74

2011

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DFT Study of Direct Methanol Oxidation to Formaldehyde by N2O on the [Fe]2+–ZSM-5 Zeolite Cluster

Journal of physical chemistry. C, 2012-06, Vol.116 (25), p.13616-13622

2012

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An ONIOM and DFT study of water and ammonia adsorption on anatase TiO2 (001) cluster

International journal of quantum chemistry, 2011-08, Vol.111 (9), p.2149-2159

2011

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Ethylene Epoxidation Catalyzed by Silver Oxide

ChemCatChem, 2011-01, Vol.3 (1), p.150-153

2011

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A Density Functional Theory Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO]1+-ZSM-5 Cluster

Journal of physical chemistry. C, 2010-07, Vol.114 (29), p.12580-12589

2010

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High-throughput synthesis and screening of new catalytic materials for the direct epoxidation of propylene

Combinatorial chemistry & high throughput screening, 2010-01, Vol.13 (1), p.67

2010

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High-Throughput Testing of Heterogeneous Catalyst Libraries Using Array Microreactors and Mass Spectrometry

Angewandte Chemie (International ed.), 1999-09, Vol.38 (18), p.2794-2799

1999

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Investigation of glucose electrooxidation mechanism over N‐modified metal‐doped graphene electrode by density functional theory approach

Journal of computational chemistry, 2022-10, Vol.43 (26), p.1793-1801

2022

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DFT Study on the Hydrogenation of CO2 to Methanol on Ho-Doped Cu(211) Surface

Journal of physical chemistry. C, 2020-10, Vol.124 (41), p.22426-22434

2020

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Direct Methane Oxidation to Methanol by N2O on Fe- and Co-ZSM-5 Clusters with and without Water: A Density Functional Theory Study

Journal of physical chemistry. C, 2010-02, Vol.114 (7), p.3042-3051

2010

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DFT Study on the Hydrogenation of CO 2 to Methanol on Ho-Doped Cu(211) Surface

Journal of physical chemistry. C, 2020-10, Vol.124 (41), p.22426-22434

2020

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A density functional theory study of partial oxidation of propylene on Cu 2 O(0 0 1) and CuO(0 0 1) surfaces

Applied surface science, 2015-11, Vol.355, p.660-666

2015

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C–H bond activation of methane on M- and MO-ZSM-5 (M = Ag, Au, Cu, Rh and Ru) clusters: A density functional theory study

Catalysis today, 2011-08, Vol.171 (1), p.52-59

2011

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Glucose electrooxidation modelling studies on carbon nanotube supported Pd catalyst with response surface methodology and density functional theory

The Journal of physics and chemistry of solids, 2022-09, Vol.168, p.110810, Article 110810

2022

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An ONIOM and DFT study of water and ammonia adsorption on anatase TiO 2 (001) cluster

International journal of quantum chemistry, 2011-08, Vol.111 (9), p.2149-2159

2011

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A DFT study on the [VO] super(1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N sub(2)O

Physical chemistry chemical physics : PCCP, 2013-07, Vol.15 (33), p.13969-13977

2013

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A density functional theory study of partial oxidation of propylene on Cu2O(001) and CuO(001) surfaces

Applied surface science, 2015-11, Vol.355, p.660-666

2015

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Selective oxidation of propylene to propylene oxide using combinatorial methodologies

Catalysis today, 2003-06, Vol.81 (3), p.473-484

2003

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Role of chromium in Cr–Fe oxide catalysts for high temperature water-gas shift reaction – A DFT study

Thermal stability and SO2 resistance of Pd/Rh-perovskite based three-way catalyst wash-coated on cordierite monoliths

A DFT study on CO oxidation on Pd4 and Rh4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce0.75Zr0.25O2 supports for TWC applications

A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

N2O decomposition on Fe-and Co-ZSM-5 : A density functional study

DFT investigation of high temperature water gas shift reaction on chromium-iron mixed oxide catalyst

Adsorption of water and ammonia on TiO2-anatase cluster models

A density functional theory study of C–H bond activation of methane on a bridge site of M–O–M-ZSM-5 Clusters (M = Au, Ag, Fe and Cu)

DFT Study of Direct Methanol Oxidation to Formaldehyde by N2O on the [Fe]2+–ZSM-5 Zeolite Cluster

An ONIOM and DFT study of water and ammonia adsorption on anatase TiO2 (001) cluster

Ethylene Epoxidation Catalyzed by Silver Oxide

A Density Functional Theory Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO]1+-ZSM-5 Cluster

High-throughput synthesis and screening of new catalytic materials for the direct epoxidation of propylene

High-Throughput Testing of Heterogeneous Catalyst Libraries Using Array Microreactors and Mass Spectrometry

Investigation of glucose electrooxidation mechanism over N‐modified metal‐doped graphene electrode by density functional theory approach

DFT Study on the Hydrogenation of CO2 to Methanol on Ho-Doped Cu(211) Surface

Direct Methane Oxidation to Methanol by N2O on Fe- and Co-ZSM-5 Clusters with and without Water: A Density Functional Theory Study

DFT Study on the Hydrogenation of CO 2 to Methanol on Ho-Doped Cu(211) Surface

A density functional theory study of partial oxidation of propylene on Cu 2 O(0 0 1) and CuO(0 0 1) surfaces

C–H bond activation of methane on M- and MO-ZSM-5 (M = Ag, Au, Cu, Rh and Ru) clusters: A density functional theory study

Glucose electrooxidation modelling studies on carbon nanotube supported Pd catalyst with response surface methodology and density functional theory

An ONIOM and DFT study of water and ammonia adsorption on anatase TiO 2 (001) cluster

A DFT study on the [VO] super(1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N sub(2)O

A density functional theory study of partial oxidation of propylene on Cu2O(001) and CuO(001) surfaces

Selective oxidation of propylene to propylene oxide using combinatorial methodologies

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