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The catalytic CO oxidative coupling to dimethyl oxalate on Pd clusters anchored on defected graphene: A theoretical study

Molecular catalysis, 2018-07, Vol.453, p.100-112

2018

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Unraveling the role of active site Rh aggregation form in tuning the catalytic performance of ethane direct dehydrogenation

Molecular catalysis, 2023-08, Vol.547, p.113397, Article 113397

2023

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Unraveling the effect and difference of S or Si atoms modified Pd-based catalysts in tuning catalytic performance of C2H2 semi-hydrogenation

Molecular catalysis, 2024-09, Vol.566, p.114416, Article 114416

2024

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The synergistic effect in the heteronuclear double-atom catalysts on CO activation: Insights from DFT calculations

Molecular catalysis, 2024-03, Vol.557, p.114005, Article 114005

2024

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The effect of ferromagnetism on the CO activation over FCC crystal phase transition metal catalysts: Insights from DFT calculations

Molecular catalysis, 2022-01, Vol.518, p.112071, Article 112071

2022

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Theoretical studies about C2H2 semi-hydrogenation on the carbon material supported metal cluster catalysts: Influences of support type and cluster size on the catalytic performance

Molecular catalysis, 2021-09, Vol.514, p.111840, Article 111840

2021

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C2H2 selective hydrogenation over the CuxMy or PdxNy intermetallic compounds: The influences of partner metal type and ratio on the catalytic performance

Molecular catalysis, 2021-06, Vol.510, p.111660, Article 111660

2021

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Comparative studies about CO methanation over Ni(211) and Zr-modified Ni(211) surfaces: Qualitative insight into the effect of surface structure and composition

Molecular catalysis, 2017-09, Vol.438, p.1-14

2017

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Selective hydrodeoxygenation of lignin-derived eugenol to propylcyclohexane over triazine polymer derived Co/NC-T catalyst

Molecular catalysis, 2024-03, Vol.557, p.113987, Article 113987

2024

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2D h-BN material covered Cu confined catalysts: unraveling the function of spatial dimension in tuning activity and selectivity of syngas-to-C2 oxygenates

Molecular catalysis, 2023-09, Vol.548, p.113421, Article 113421

2023

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Insight into the properties of stoichiometric, reduced and sulfurized CuO surfaces: Structure sensitivity for H2S adsorption and dissociation

Molecular catalysis, 2017-09, Vol.438, p.130-142

2017

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Probing into the effects of cluster size and Pd ensemble as active center on the activity of H2 dissociation over the noble metal Pd-doped Cu bimetallic clusters

Molecular catalysis, 2019-10, Vol.475, p.110457, Article 110457

2019

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Density functional theory study of Cu based catalysts with sulfur modification for the selective conversion of syngas to C2 oxygenates

Molecular catalysis, 2024-04, Vol.559, p.114004, Article 114004

2024

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Effect of Lewis/Brønsted acid sites in HZSM−5 zeolite on the selectivity of para-xylene during methylation of toluene with methanol

Molecular catalysis, 2021-06, Vol.509, p.111622, Article 111622

2021

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The synthesis for adamantane derivatives of high energy density fuel catalyzed by HY zeolite based on the DFT

Molecular catalysis, 2024-04, Vol.559, p.114063, Article 114063

2024

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Ratio screening of high performance Rh-Ni catalyst for ethanol synthesis from syngas: An integration of theoretical and experimental investigation

Molecular catalysis, 2024-05, Vol.560, p.114124, Article 114124

2024

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Coverage-dependent adsorption, dissociation and aggregation of H2O on the clean and pre-adsorbed oxygen Cu(111) surface: A DFT study

Molecular catalysis, 2018-02, Vol.445, p.152-162

2018

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Effect of ZSM–5 with different active centers on methane partial oxidation

Molecular catalysis, 2022-05, Vol.524, p.112308, Article 112308

2022

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Insight into the formation mechanism and kinetics for the oxidative carbonylation of methanol to dimethyl carbonate over CuO catalyst: Effects of Cu valence state and solvent environment

Molecular catalysis, 2018-04, Vol.449, p.38-48

2018

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Boosting the generation of key intermediate methyl radical (CH3•) in OCM reaction on magnesium oxide catalysts by regulating the electronic state of the active site

Molecular catalysis, 2023-05, Vol.542, p.113125, Article 113125

2023

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CO oxidative coupling to dimethyl oxalate over Pd monolayer supported on SiC substrate: insight into the effects of different exposed terminals

Molecular catalysis, 2021-10, Vol.515, p.111926, Article 111926

2021

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Insight into the hydrodenitrogenation mechanism of quinoline on the MoP(010) surface with and without the effect of sulfur

Molecular catalysis, 2023-03, Vol.538, p.112970, Article 112970

2023

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Dimethyl oxalate synthesis via CO oxidation on Pd-doped Ag(111) surface: A theoretic study

Molecular catalysis, 2020-03, Vol.484, p.110731, Article 110731

2020

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Insight into the effect of surface structure for Pd catalyst on CO oxidative coupling to dimethyl oxalate

Molecular catalysis, 2019-06, Vol.470, p.19-31

2019

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The catalytic CO oxidative coupling to dimethyl oxalate on Pd clusters anchored on defected graphene: A theoretical study

Unraveling the role of active site Rh aggregation form in tuning the catalytic performance of ethane direct dehydrogenation

Unraveling the effect and difference of S or Si atoms modified Pd-based catalysts in tuning catalytic performance of C2H2 semi-hydrogenation

The synergistic effect in the heteronuclear double-atom catalysts on CO activation: Insights from DFT calculations

The effect of ferromagnetism on the CO activation over FCC crystal phase transition metal catalysts: Insights from DFT calculations

Theoretical studies about C2H2 semi-hydrogenation on the carbon material supported metal cluster catalysts: Influences of support type and cluster size on the catalytic performance

C2H2 selective hydrogenation over the CuxMy or PdxNy intermetallic compounds: The influences of partner metal type and ratio on the catalytic performance

Comparative studies about CO methanation over Ni(211) and Zr-modified Ni(211) surfaces: Qualitative insight into the effect of surface structure and composition

Selective hydrodeoxygenation of lignin-derived eugenol to propylcyclohexane over triazine polymer derived Co/NC-T catalyst

2D h-BN material covered Cu confined catalysts: unraveling the function of spatial dimension in tuning activity and selectivity of syngas-to-C2 oxygenates

Insight into the properties of stoichiometric, reduced and sulfurized CuO surfaces: Structure sensitivity for H2S adsorption and dissociation

Probing into the effects of cluster size and Pd ensemble as active center on the activity of H2 dissociation over the noble metal Pd-doped Cu bimetallic clusters

Density functional theory study of Cu based catalysts with sulfur modification for the selective conversion of syngas to C2 oxygenates

Effect of Lewis/Brønsted acid sites in HZSM−5 zeolite on the selectivity of para-xylene during methylation of toluene with methanol

The synthesis for adamantane derivatives of high energy density fuel catalyzed by HY zeolite based on the DFT

Ratio screening of high performance Rh-Ni catalyst for ethanol synthesis from syngas: An integration of theoretical and experimental investigation

Coverage-dependent adsorption, dissociation and aggregation of H2O on the clean and pre-adsorbed oxygen Cu(111) surface: A DFT study

Effect of ZSM–5 with different active centers on methane partial oxidation

Insight into the formation mechanism and kinetics for the oxidative carbonylation of methanol to dimethyl carbonate over CuO catalyst: Effects of Cu valence state and solvent environment

Boosting the generation of key intermediate methyl radical (CH3•) in OCM reaction on magnesium oxide catalysts by regulating the electronic state of the active site

CO oxidative coupling to dimethyl oxalate over Pd monolayer supported on SiC substrate: insight into the effects of different exposed terminals

Insight into the hydrodenitrogenation mechanism of quinoline on the MoP(010) surface with and without the effect of sulfur

Dimethyl oxalate synthesis via CO oxidation on Pd-doped Ag(111) surface: A theoretic study

Insight into the effect of surface structure for Pd catalyst on CO oxidative coupling to dimethyl oxalate

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