Lixia Ling

发表

Insights into the mechanism of the capture of CO2 by K2CO3 sorbent: a DFT study.

Hongyan Liu, Qiaoyun Qin, Riguang Zhang, 2017, Physical chemistry chemical physics : PCCP.

Insights into the effect of surface hydroxyls on CO2 hydrogenation over Pd/γ-Al2O3 catalyst: A computational study

Hongyan Liu, Riguang Zhang, Lixia Ling, 2012 .

The adsorption and dissociation of H2S on the oxygen-deficient ZnO(101¯0) surface: A density functional theory study

Lixia Ling, Baojun Wang, P. Han, 2012 .

Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

K. Xie, Riguang Zhang, Lixia Ling, 2009 .

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

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, Molecular Catalysis.

DFT study on the regeneration mechanism of ZnO surface during the desulfurization of H2S

Riguang Zhang, Lixia Ling, Baojun Wang, 2013 .

Effect of Surface Hydroxyls on CO2 Hydrogenation Over Cu/γ-Al2O3 Catalyst: A Theoretical Study

Hongyan Liu, Riguang Zhang, Lixia Ling, 2011 .

Direct conversion of syngas to ethanol over Rh-based and Cu-based tandem catalyst: Effect of Cu crystal plane

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, Fuel.

DFT study on the sulfurization mechanism during the desulfurization of H2S on the ZnO desulfurizer

Riguang Zhang, Lixia Ling, Baojun Wang, 2013 .

Theoretical prediction of simultaneous removal efficiency of ZnO for H2S and Hg0 in coal gas

Riguang Zhang, Lixia Ling, Baojun Wang, 2013 .

The role of CS2 in CS2/NMP mixed solvent in weakening the hydrogen bond of OH–N in coal: a DFT investigation

Riguang Zhang, Lixia Ling, Baojun Wang, 2012, Journal of Molecular Modeling.

A theoretical study on the hydrolysis mechanism of carbon disulfide

Riguang Zhang, Lixia Ling, Baojun Wang, 2012, Journal of Molecular Modeling.

Effects of the size and Cu modulation of Pdn (n ⩽ 38) clusters on Hg0 adsorption

Riguang Zhang, Lixia Ling, Baojun Wang, 2017 .

Insights into the Preference of CO2 Formation from HCOOH Decomposition on Pd Surface: A Theoretical Study

Hongyan Liu, Riguang Zhang, Lixia Ling, 2012 .

A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters

M. Fan, Riguang Zhang, Lixia Ling, 2018 .

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

Riguang Zhang, Lixia Ling, Baojun Wang, 2018 .

Insight into the adsorption and dissociation of water over different CuO(111) surfaces: The effect of surface structures

Riguang Zhang, Lixia Ling, Baojun Wang, 2016 .

The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study

Riguang Zhang, Lixia Ling, Baojun Wang, 2015 .

Surface modification of nanosilica with 3-mercaptopropyl trimethoxysilane and investigation of its effect on the properties of UV curable coatings

Lixia Ling, Baojun Wang, Jianbing Wu, 2013, Journal of Coatings Technology and Research.

Insight into the influence of addition of a second metal Fe and supports with different morphology on H 2 dissociation over Ni/MgO catalysts

Hongyan Liu, Riguang Zhang, Lixia Ling, 2017 .

Effects of CO and CO₂ on the desulfurization of H₂S using a ZnO sorbent: a density functional theory study.

M. Fan, Riguang Zhang, Lixia Ling, 2016, Physical chemistry chemical physics : PCCP.

The structural and optical properties of Y (Y = Al, B, Si and Ti)-doped ZnO nano thin films from the first principles calculations

Lixia Ling, Cai-Li Zhang, P. Han, 2017 .

Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation

Riguang Zhang, Lixia Ling, Baojun Wang, 2012, Journal of Molecular Modeling.

Adsorption and dissociation of H2 on the Cu2O(1 1 1) surface: A density functional theory study

Hongyan Liu, Riguang Zhang, Lixia Ling, 2010 .

Preparation and properties of glycerin ester of tung oil modified rosin

Lixia Ling, Baojun Wang, Jianbing Wu, 2013 .

Fundamental studies about the interaction of water with perfect, oxygen-vacancy and pre-covered oxygen Cu2O(1 1 1) surfaces: Thermochemistry, barrier, product

Riguang Zhang, Lixia Ling, Baojun Wang, 2013 .

A mechanistic study of H2S adsorption and dissociation on Cu2O(1 1 1) surfaces: Thermochemistry, reaction barrier

Hongyan Liu, Riguang Zhang, Lixia Ling, 2012 .

Surface modification of nanosilica with acrylsilane-containing tertiary amine structure and their effect on the properties of UV-curable coating

Lixia Ling, Baojun Wang, Jianbing Wu, 2014, Journal of Coatings Technology and Research.

C2H2 Hydrochlorination over the Diatomic RuM Catalysts Anchored over the N-doped Graphene: Influences of Metal M Type and Coordination Environment

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, Applied Surface Science.

Elucidation of the reaction mechanism of indirect oxidative carbonylation of methanol to dimethyl carbonate on Pd/NaY catalyst: Direct identification of reaction intermediates

S. Mintova, B. Liu, Xinmei Liu, 2022, Journal of Catalysis.

Synthesis of a tung oil–rosin adduct via the diels–alder reaction: Its reaction mechanism and properties in an ultraviolet-curable adhesive

Lixia Ling, Baojun Wang, Jianbing Wu, 2013 .

Surface adsorption and diffusion of N on γ-Fe–Al (111) using first principles calculations

Lixia Ling, Nan Dong, P. Han, 2019, Journal of Iron and Steel Research International.

The formation of high energy density fuel via the hydrogenation of naphthalene over Ni catalyst: The combined DFT and microkinetic analysis

Guochun Yan, Riguang Zhang, Lixia Ling, 2023, Fuel.

Enhanced electroactivity of BiOCl/PPy hybrid film with anamnestic lattice site for synergistically efficient selective uptake/release of chloride ions

Wenjun Yan, G. Guan, Xiaogang Hao, 2022, Electrochimica Acta.

Acetylene selective hydrogenation over different size of Pd-modified Cu cluster catalysts: Effects of Pd ensemble and cluster size on the selectivity and activity

Riguang Zhang, Lixia Ling, Baojun Wang, 2019, Applied Surface Science.

C2H2 semi-hydrogenation on the Pdshell@Mcore (M = Cu, Ag, Au) alloy catalysts: The influence of shell Pd ensemble form on the catalytic activity and selectivity

Riguang Zhang, Lixia Ling, Baojun Wang, 2021 .

C2H2 selective hydrogenation over the Pd and S-modified Pd catalysts: Unraveling the role of Pd active site spatial scale caused by S atom in adjusting catalytic performance

M. Fan, Riguang Zhang, Lixia Ling, 2022, Fuel.

Surface modification of nanosilica with 3-mercaptopropyl trimethoxysilane: Experimental and theoretical study on the surface interaction

Lixia Ling, Baojun Wang, Jianbing Wu, 2014 .

Density functional theory calculations and analysis for the reduction of NO by H2 on Pd6/TiO2

Ping Liu, Riguang Zhang, Lixia Ling, 2018, Computational Materials Science.

The regulating effect of doping Cu on the catalytic performance of CO oxidative coupling to DMO on PdxCuy/GDY: A DFT study

Juan Zhao, Riguang Zhang, Lixia Ling, 2020 .

Engineering interfacial structures to accelerate hydrogen evolution efficiency of MoS2 over a wide pH range.

G. Guan, A. Abudula, Xiaogang Hao, 2020, Nanoscale.

Cu2O-catalyzed C2H2 selective hydrogenation: Use of S for efficiently enhancing C2H4 selectivity and reducing the formation of green oil precursor

M. Fan, Christopher K. Russell, Riguang Zhang, 2021 .

Ethane dehydrogenation over the g-C3N4 supported metal single-atom catalysts to enhance reactivity and coking-resistance ability

M. Fan, Riguang Zhang, Lixia Ling, 2022, Nano Research.

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

Riguang Zhang, Lixia Ling, Baojun Wang, 2021 .

Synthesis of the Hierarchical TS-1 Using TritonX Homologues for Hydroxylation of Benzene

K. Xie, Junjie Liao, Lixia Ling, 2022, Molecular Catalysis.

Removal of Copper and Lead from Aqueous Solution by Adsorption onto Cross-Linked Chitosan/Montmorillonite Nanocomposites in the Presence of Hydroxyl–Aluminum Oligomeric Cations: Equilibrium, Kinetic, and Thermodynamic Studies

Lixia Ling, Xianmei Xie, Yue Sun, 2016 .

Insight into the Reduction of NO by H2 on the Stepped Pd(211) Surface

Riguang Zhang, Lixia Ling, Baojun Wang, 2017 .

Syngas Conversion on the Different Cu Surfaces: The Relationship of the Coordination Number of Cu Active Sites with the Activity and Selectivity of Key Intermediate CHx Production

Riguang Zhang, Lixia Ling, Baojun Wang, 2021, The Journal of Physical Chemistry C.

Solvent effects on adsorption of CO over CuCl(1 1 1) surface: A density functional theory study

Riguang Zhang, Lixia Ling, Baojun Wang, 2010 .

Correlation of Brønsted acid strengths and species substituted Si in ZSM-5 and their effects on propylene polymerization in MTA reaction

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, Microporous and Mesoporous Materials.

Theoretical studies on reaction mechanism of H2 with COS

Riguang Zhang, Lixia Ling, Baojun Wang, 2010, Journal of molecular modeling.

First-Principles Study about the Effect of Coverage on H2 Adsorption and Dissociation over a Rh(100) Surface

Riguang Zhang, Lixia Ling, Baojun Wang, 2015 .

Preparation of multifunctional thiol‐ and acrylate‐terminated polyurethane: A comparative study on their properties in UV curable coatings

Lixia Ling, Baojun Wang, Li Ping, 2014 .

Acceleration of oxidation process of iron in supercritical water containing dissolved oxygen by the formation of H2O2

Lixia Ling, Jian Wang, Nan Dong, 2018, AIP Advances.

C2H2 selective hydrogenation over transition metal carbide (MxCy): Probing into the influences of crystal facet, M type and M: C ratio on C2H4 activity, selectivity and catalyst stability

M. Fan, Riguang Zhang, Lixia Ling, 2023, Fuel.

Unraveling the Structure and Composition Sensitivity of Transition Metal Phosphide toward Catalytic Performance of C2H2 Semi-Hydrogenation

M. Fan, Riguang Zhang, Lixia Ling, 2022, Journal of Catalysis.

C2H2 Semi-Hydrogenation over Cu Catalysts: Revealing the Influence of Cu Active Site Types on the Catalytic Performance

M. Fan, Riguang Zhang, Lixia Ling, 2022, Chemical Engineering Science.

C2H2 semi-hydrogenation: Engineering the surface structure of Pt-based bimetallic catalysts to adjust catalytic performance

M. Fan, Riguang Zhang, Lixia Ling, 2022, Fuel.

The influence of spatial scale of active sites on the catalytic performance: Probing into C2H2 semi-hydrogenation on the Cu and S-modified Cu catalysts

M. Fan, Riguang Zhang, Lixia Ling, 2022, Fuel.

The effects of doping metal type and ratio on the catalytic performance of C2H2 semi-hydrogenation over the intermetallic compound-containing Pd catalysts

Riguang Zhang, Lixia Ling, Baojun Wang, 2021 .

C2H2 semi-hydrogenation on the PdxMy cluster/graphdiyne catalysts: Effects of cluster composition and size on the activity and selectivity

M. Fan, Riguang Zhang, Lixia Ling, 2020 .

Probe into the effects of surface composition and ensemble effect of active sites on the catalytic performance of C2H2 semi-hydrogenation over the Pd-Ag bimetallic catalysts

M. Fan, Riguang Zhang, Lixia Ling, 2020 .

DFT study on the sulfur migration during benzenethiol pyrolysis in coal

K. Xie, Riguang Zhang, Lixia Ling, 2010 .

Additional reaction and mechanism of dicyanobenzene: Formation of amidinium or amidine compounds

Lixia Ling, Baojun Wang, Sheng‐Di Bai, 2021 .

Additional Reaction and Mechanism of Dicyanobenzene: Formation of Charge-Assisted Hydrogen Bond Networks

Lixia Ling, Baojun Wang, Sheng‐Di Bai, 2020 .

Interaction between bimetal cluster Ni 2 Co 2 and MgO and its effect on H adsorption and H 2 dissociation: A DFT study

Hongyan Liu, Riguang Zhang, Lixia Ling, 2016 .

Insight into the Effect of Promoter Mn on Ethanol Formation from Syngas on a Mn-Promoted MnCu(211) Surface: A Comparison with a Cu(211) Surface

Riguang Zhang, Lixia Ling, Baojun Wang, 2014 .

Catalytic performance of Pdn (n = 1, 2, 3, 4 and 6) clusters supported on TiO2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study.

Ping Liu, Riguang Zhang, Lixia Ling, 2020, Physical chemistry chemical physics : PCCP.

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

Ping Liu, Riguang Zhang, Lixia Ling, 2019, Molecular Catalysis.

A DFT study on dimethyl oxalate synthesis over PdML/Ni(1 1 1) and PdML/Co(1 1 1) surfaces

M. Fan, Ping Liu, Riguang Zhang, 2019, Applied Surface Science.

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

Ping Liu, M. Fan, Riguang Zhang, 2018, Molecular Catalysis.

Insight into the role of the promoters Pt, Ru and B in inhibiting the deactivation of Co catalysts in Fischer-Tropsch synthesis

Riguang Zhang, Lixia Ling, Baojun Wang, 2018, Applied Surface Science.

Insight Into the Effect of CuNi(111) and FeNi(111) Surface Structure and Second Metal Composition on Surface Carbon Elimination by O or OH: A Comparison Study with Ni(111) Surface

Riguang Zhang, Lixia Ling, Baojun Wang, 2015 .

Insight into carbon deposition associated with NiCo/MgO catalyzed CH4/CO2 reforming by using density functional theory

Hongyan Liu, Riguang Zhang, Lixia Ling, 2017 .

Unraveling the role of support surface hydroxyls and its effect on the selectivity of C2 species over Rh/γ-Al2O3 catalyst in syngas conversion: A theoretical study

Riguang Zhang, Lixia Ling, Baojun Wang, 2016 .

Quantum Chemistry Study on the Pyrolysis Mechanisms of Coal‐Related Model Compounds

Riguang Zhang, Lixia Ling, Baojun Wang, 2011 .

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

Riguang Zhang, Lixia Ling, Baojun Wang, 2019, Molecular Catalysis.

Effect of Doped Metals Rh, Pd, and Cu over the IrO2(110) Surface: Improving C2 Selectivity during Oxidative Coupling of Methane

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, The Journal of Physical Chemistry C.

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

Ping Liu, M. Fan, Riguang Zhang, 2021, Molecular Catalysis.

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

M. Fan, Ping Liu, Riguang Zhang, 2020 .

A DFT study and microkinetic analysis of CO oxidation to dimethyl oxalate over Pd stripe and Pd single atom-doped Cu(111) surfaces

M. Fan, Ping Liu, Riguang Zhang, 2019, Applied Surface Science.

DFT study on CO oxidative coupling to DMO over Pd4/TiO2 and Pd4/TiO2-Ov: A role of oxygen vacancy on support

M. Fan, Ping Liu, Riguang Zhang, 2019, Computational Materials Science.

Solvent effects on Cu2O(1 1 1) surface properties and CO adsorption on Cu2O(1 1 1) surface: A DFT study

Riguang Zhang, Lixia Ling, Baojun Wang, 2011 .

Direct Conversion of Syngas to Ethanol Over Rh-Based and Cu-Based Tandem Catalyst: Effect of Cu Crystal Plane

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, SSRN Electronic Journal.

Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review

M. Fan, Riguang Zhang, Lixia Ling, 2015 .

Theoretic Insight into the Desulfurization Mechanism: Removal of H2S by Ceria (110)

Riguang Zhang, Lixia Ling, Baojun Wang, 2015 .

The adsorption of mercury species and catalytic oxidation of Hg0 on the metal-loaded activated carbon

Riguang Zhang, Lixia Ling, Baojun Wang, 2016 .

Understanding the Role of Surface Oxygen in Hg Removal on Un‐Doped and Mn/Fe‐Doped CeO2(111)

Ping Liu, Lixia Ling, Hao Lin, 2019, J. Comput. Chem..

Toward predicting the mercury removal by chlorine on the ZnO surface

M. Fan, Riguang Zhang, Lixia Ling, 2014 .

Effects of metals doping on the removal of Hg and H 2 S over ceria

Riguang Zhang, Lixia Ling, Baojun Wang, 2017 .

Preparation and properties of Waterborne polyurethane/nanosilica composites: A diol as extender with triethoxysilane group

Gang Wang, Taotao Guan, Lixia Ling, 2014 .

DFT study of Hg adsorption on M-substituted Pd(1 1 1) and PdM/γ-Al 2 O 3 (1 1 0) (M = Au, Ag, Cu) surfaces

Lina Han, Lixia Ling, Jiancheng Wang, 2015 .

Insights into the effect of coverage on CO adsorption and dissociation over Rh(1 0 0) surface: A theoretical study

Riguang Zhang, Lixia Ling, Baojun Wang, 2014 .

Source and major species of CHx (x = 1–3) in acetic acid synthesis from methane–syngas on Rh catalyst: a theoretical study

Riguang Zhang, Lixia Ling, Baojun Wang, 2014 .

C2H2 Selective Hydrogenation over the M@Pd and M@Cu (M = Au, Ag, Cu, and Pd) Core–Shell Nanocluster Catalysts: The Effects of Composition and Nanocluster Size on Catalytic Activity and Selectivity

M. Fan, Riguang Zhang, Lixia Ling, 2019, The Journal of Physical Chemistry C.

The active site of ethanol formation from syngas over Cu4 cluster modified MoS2 catalyst: A theoretical investigation

Juan Zhao, Riguang Zhang, Lixia Ling, 2021 .

Density functional theory study on the pyrolysis mechanism of thiophene in coal

K. Xie, Riguang Zhang, Lixia Ling, 2009 .

Quantum Chemistry Studies on the Free-radical Growth Mechanism of Polycyclic Arenes from Benzene Precursors

Riguang Zhang, Lixia Ling, Baojun Wang, 2009 .

Excellent catalytic performance of Cu+ modified HZSM-5 to produce para-xylene via the toluene methylation reaction: High catalytic active site combining with channel shape selectivity

Ping Liu, Riguang Zhang, Lixia Ling, 2022, Microporous and Mesoporous Materials.

Adsorption and dissociation of O2 on the Cu2O(1 1 1) surface: Thermochemistry, reaction barrier

Hongyan Liu, Riguang Zhang, Lixia Ling, 2011 .

A comparative study of grafting steps on the preparation and properties of modified nanosilica for UV-curable coatings

Lixia Ling, Baojun Wang, Jianbing Wu, 2014, Journal of Coatings Technology and Research.

Effects of B on the segregation of Mo at the Fe-Cr-NiΣ5(210) grain boundary

Lixia Ling, Jian Wang, Nan Dong, 2019, Physica B: Condensed Matter.

Grafting of hyperbranched polymer onto the nanosilica surface and their effect on the properties of UV-curable coatings

Lixia Ling, Baojun Wang, Jianbing Wu, 2016, Polymer Bulletin.

Insight into the preferred formation mechanism of long-chain hydrocarbons in Fischer–Tropsch synthesis on Hcp Co(10−11) surfaces from DFT and microkinetic modeling

Riguang Zhang, Lixia Ling, Baojun Wang, 2017 .

CO oxidative coupling to dimethyl oxalate over Pd-Me (Me = Cu, Al) catalysts: a combined DFT and kinetic study.

Ping Liu, M. Fan, Riguang Zhang, 2018, Physical chemistry chemical physics : PCCP.

Insight into the diffusion mechanism of Cu cluster over Cu(111) surface: Effect of syngas and H2S atmosphere on Cu diffusion

Riguang Zhang, Lixia Ling, Baojun Wang, 2019, Chemical Physics.

C2H2 Selective Hydrogenation over the Single-atom Pt1/Cu Catalysts: Unraveling the Role of Pt Active Site Type and Its Coordination Environment in Regulating Catalytic Performance

M. Fan, Riguang Zhang, Lixia Ling, 2022, Applied Surface Science.

The new role of surface adsorbed CH (x = 1–3) intermediates as a co-adsorbed promoter in self-promoting syngas conversion to form CH intermediates and C2 oxygenates on the Rh-doped Cu catalyst

M. Fan, Zhao Jiang, Riguang Zhang, 2019, Journal of Catalysis.

PdIn intermetallic material with isolated single-atom Pd sites – A promising catalyst for direct formic acid fuel cell

Riguang Zhang, Lixia Ling, Baojun Wang, 2019, Chemical Engineering Science.

Insights into the Effect of Pt Atomic Ensemble on HCOOH Oxidation over Pt-Decorated Au Bimetallic Catalyst To Maximize Pt Utilization

Riguang Zhang, Lixia Ling, Baojun Wang, 2016 .

Terminal-dependent ion recognition of BiOBr/PPy hybrid film with befitting absorption function for rapidly selective bromine ions removal

G. Guan, Xiaogang Hao, Lixia Ling, 2023, Chemical Engineering Journal.

CH4 dehydrogenation on Cu(1 1 1), Cu@Cu(1 1 1), Rh@Cu(1 1 1) and RhCu(1 1 1) surfaces: A comparison studies of catalytic activity

Riguang Zhang, Lixia Ling, Baojun Wang, 2015 .

The effect of introducing Ga on the ZSM-5-catalyzed methanol to aromatics reaction: taking methylcyclopentane to benzene as an example.

Ping Liu, Hongyan Liu, Riguang Zhang, 2021, Physical chemistry chemical physics : PCCP.

Unraveling the Surface State Evolution of IrO2 in Ethane Chemical Looping Oxidative Dehydrogenation

M. Fan, Riguang Zhang, Lixia Ling, 2023, ACS Catalysis.

C2H2 Selective Hydrogenation to C2H4: Engineering the Surface Structure of Pd-Based Alloy Catalysts to Adjust the Catalytic Performance

M. Fan, Riguang Zhang, Lixia Ling, 2021, The Journal of Physical Chemistry C.

A density functional theory study on the interaction mechanism between H2S and the α-Fe2O3(0001) surface

Lixia Ling, Baojun Wang, Jiajia Song, 2013 .

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

Riguang Zhang, Lixia Ling, Baojun Wang, 2023, Molecular Catalysis.

Syngas Conversion to C2 Oxygenates over the Cu/β-Mo2C Catalyst: Probing into the Effect of the Interface between Cu and β-Mo2C on Catalytic Performance

Riguang Zhang, Lixia Ling, Baojun Wang, 2019, The Journal of Physical Chemistry C.

Syngas conversion catalyzed by copper-embedded graphene

J. Zuo, Lixia Ling, Mengmeng Ma, 2020 .

A specific defect type of Cu active site to suppress Water-Gas-Shift reaction in syngas conversion to methanol over Cu catalysts

M. Fan, Riguang Zhang, Lixia Ling, 2023, Chemical Engineering Science.

CO2 activation and conversion on Cu catalysts: Revealing the role of Cu surface defect types in tuning the activity and selectivity

Riguang Zhang, Lixia Ling, Baojun Wang, 2021, Fuel.

Application of density functional theory in studying CO2 capture with TiO2-supported K2CO3 being an example

M. Fan, Hongyan Liu, Qiaoyun Qin, 2018, Applied Energy.

The regeneration mechanisms of sulfurized α-Fe2O3 surfaces under O2 atmosphere: A density functional theory study

Lixia Ling, Baojun Wang, Jiajia Song, 2014 .

DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface

Riguang Zhang, Lixia Ling, Baojun Wang, 2014 .

The prediction and assessment of properties for high energy density fuel – Adamantane derivatives: The combined DFT and molecular dynamics simulation

Guochun Yan, Riguang Zhang, Lixia Ling, 2023, Fuel.

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

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, Molecular Catalysis.

Effect of different oxygen species on the oxidative coupling of methane over TiO2 catalysts

Riguang Zhang, Lixia Ling, Baojun Wang, 2022, Applied Catalysis A: General.

HCOOH dissociation over the core-shell M@Pd bimetallic catalysts: Probe into the effect of the core metal type on the catalytic performance

Riguang Zhang, Lixia Ling, Baojun Wang, 2020 .

Formation mechanism of methane during coal evolution: A density functional theory study

Riguang Zhang, Lixia Ling, Baojun Wang, 2014 .

Effect of different valence metals doping on methane activation over La2O3(001) surface

Riguang Zhang, Lixia Ling, Baojun Wang, 2023, Journal of Fuel Chemistry and Technology.

Ethane Dehydrogenation over the Core-Shell Pt-Based Alloy Catalysts: Driven by Engineering the Shell Composition and Thickness.

Yuan Zhang, M. Fan, Riguang Zhang, 2023, ACS applied materials & interfaces.

Probing the Roles of S Atom and Nanoparticle Size over Different Sizes of S-modified Cu and Pd Nanoparticles in Regulating Catalytic Performance of Acetylene Semi-hydrogenation

M. Fan, Riguang Zhang, Lixia Ling, 2023, Chemical Engineering Science.

Insight into Crystal Phase Dependent CO Dissociation on Rh Catalyst from DFT and Microkinetic Modeling

M. Fan, Riguang Zhang, Lixia Ling, 2020 .

Ethylene carbonate generated efficiently via ethylene oxide and CO2 on the Li-MgO(1 0 0) surface based on the synergistic activation of bimetals without halogen

Riguang Zhang, Lixia Ling, Baojun Wang, 2023, Fuel.

C2 oxygenates formation from syngas over the promoter M(M = Rh, Co) monolayer-modified Cu(111) surface: Probing into the role of monolayer promoter on the selectivity

Riguang Zhang, Lixia Ling, Baojun Wang, 2019, Applied Surface Science.

Cost‐Effective Palladium‐Doped Cu Bimetallic Materials to Tune Selectivity and Activity by using Doped Atom Ensembles as Active Sites for Efficient Removal of Acetylene from Ethylene

M. Fan, Christopher K. Russell, Riguang Zhang, 2018 .

Insights into the relationship between the CO activation over single-atom catalysts and the unpaired d-electronic number of doped transition metal

Riguang Zhang, Lixia Ling, Baojun Wang, 2023, Applied Surface Science.

An Electrochemically Switched Ion Exchange α-ZrP/PPy Film as a Synergistically Catalytic and Anchoring Material towards Lithium-Sulfur Battery Design

G. Guan, Xiaogang Hao, Lixia Ling, 2021, Electrochimica Acta.

Inhibiting Water-Gas-Shift Reaction in the Fischer–Tropsch Synthesis: Unraveling the Roles of Phase and Facet over Iron Carbides

M. Fan, Riguang Zhang, Lixia Ling, 2023, Chemical Engineering Journal.

Crystal Facet Dependence for the Selectivity of C2 Species over Co2C Catalysts in the Fischer–Tropsch Synthesis

Riguang Zhang, Lixia Ling, Baojun Wang, 2018, The Journal of Physical Chemistry C.

Understanding the role of Pd:Cu ratio, surface and electronic structures in Pd-Cu alloy material applied in direct formic acid fuel cells

Riguang Zhang, Lixia Ling, Baojun Wang, 2019, Applied Surface Science.

Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation

Lixia Ling, Baojun Wang, Zhiping Chen, 2016 .

Effect of pre-adsorbed sulfur on CH (x = 1–3) formation from synthesis gas reaction over Cu(1 1 1) surface

Hongyan Liu, Riguang Zhang, Lixia Ling, 2020 .

Performance and reaction mechanism of Mg-doped and Li-doped La2O3 catalysts in oxidative coupling of methane: DFT and experiment study

Riguang Zhang, Lixia Ling, Baojun Wang, 2023, Fuel.

A Computational Study of the Adsorptive Removal of H2S by MOF-199

Chao Yang, Lixia Ling, Baojun Wang, 2018, Journal of Inorganic and Organometallic Polymers and Materials.

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

M. Fan, Riguang Zhang, Lixia Ling, 2023, Molecular Catalysis.

Syngas-to-C2 oxygenates on Cu-based catalyst: Quantitative insight into the balancing effect of active Cuδ+(0 ≤ δ ≤ 1) sites

Riguang Zhang, Lixia Ling, Baojun Wang, 2020 .

Unraveling the role of single-atom metal dopant over CeO2 catalyst in tuning catalytic performance of ethane oxidative dehydrogenation

Riguang Zhang, Lixia Ling, Baojun Wang, 2024, Chemical Engineering Journal.

Insight into dehydrogenation mechanism of methanol to aromatics over GaO+/HZSM-5: Which is the active center, Lewis acid site or Brønsted−Lewis synergistic site?

Riguang Zhang, Lixia Ling, Baojun Wang, 2024, Microporous and Mesoporous Materials.

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

M. Fan, Riguang Zhang, Lixia Ling, 2021 .

Suitable location of Lewis acid over ZnOH+/HZSM-5 catalysts effectively enhance dehydrogenation activity and catalyze the aromatization process of C6 olefins in MTA

Riguang Zhang, Lixia Ling, Baojun Wang, 2024, Fuel.

The active site for dehydrogenation and cyclization on Zn2+/HZSM-5 catalyst aiming at long-chain C6 mono-olefins aromatization

Riguang Zhang, Lixia Ling, Baojun Wang, 2024, Fuel.

[GaH]2+ species on Ga-ZSM-5 is unfavorable for hydrogen transfer in MTA?

Hongyan Liu, Riguang Zhang, Lixia Ling, 2024, Applied Catalysis A: General.

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

Riguang Zhang, Lixia Ling, Baojun Wang, 2024, Molecular Catalysis.

Oxidative coupling of carbon monoxide to dimethyl oxalate: catalysts design, reaction mechanism and process intensification

Lixia Ling, Shicheng Yuan, Li Sun, 2024, Catalysis Reviews.