Chun-fang Huo

发表

CO adsorption, CO dissociation, and C-C coupling on Cu monolayer-covered Fe(100)

Jianguo Wang, Yong-wang Li, Xunhua Zhao, 2011 .

Surface morphology of Hägg iron carbide (χ-Fe5C2) from ab initio atomistic thermodynamics

Jianguo Wang, H. Jiao, Yong-wang Li, 2012 .

Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol

M. Beller, H. Jiao, R. Jackstell, 2010, Journal of molecular modeling.

Controllable deposition of Pt nanoparticles into a KL zeolite by atomic layer deposition for highly efficient reforming of n-heptane to aromatics

Yong Yang, Yong Qin, Dan Xu, 2017 .

Structures and energies of iron promoted γ-Al2O3 surface: A computational study

Jianguo Wang, G. Feng, H. Jiao, 2011 .

Density functional theory study of the adsorption and reaction of C2H4 on Fe3C(100)

Jianguo Wang, Yong-wang Li, Xiaohu Yu, 2014 .

The mechanism of potassium promoter: enhancing the stability of active surfaces.

Yong Yang, H. Jiao, Yong-wang Li, 2011, Angewandte Chemie.

Dehydration of goethite to hematite from molecular dynamics simulation

Jianguo Wang, G. Feng, H. Jiao, 2010 .

Insight into CH(4) formation in iron-catalyzed Fischer-Tropsch synthesis.

Jianguo Wang, H. Jiao, Yong-wang Li, 2009, Journal of the American Chemical Society.

Structures and energetics of H 2O adsorption on the Fe 3O 4 (111) surface

Jianguo Wang, Tao Yang, X. Wen, 2009 .

Stability of β-Mo2C Facets from ab Initio Atomistic Thermodynamics

Tao Wang, Shengguang Wang, Jianguo Wang, 2011 .

Cobalt-Catalyzed Hydroformylation and Cobalt Carbonyl Clusters: Recent Computational Studies

M. Beller, H. Jiao, Chun-fang Huo, 2012 .

Hydroformylation and isomerization of allene and propyne: a density functional theory study.

M. Beller, H. Jiao, Yong-wang Li, 2005, Chemistry.

Electronic structures and energies of Fe2(CO)n (n=0-9).

Tao Wang, Shengguang Wang, Jianguo Wang, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Effect of metal precursors on the performance of Pt/ZSM-22 catalysts for n-hexadecane hydroisomerization

Yong Yang, Jian Xu, Yong-wang Li, 2015 .

Mechanistic insight into the heterogeneous catalytic transfer hydrogenation over Cu/Al2O3: Direct evidence for the assistant role of support

Chenghua Zhang, G. Feng, Yulei Zhu, 2008 .

Suppressing Metal Leaching in a Supported Co/SiO2 Catalyst with Effective Protectants in the Hydroformylation Reaction

Yong Yang, Xi Liu, H. Jiao, 2020 .

Excited-state E → Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbene.

Anyang Li, Chaoyuan Zhu, Yibo Lei, 2017, Physical chemistry chemical physics : PCCP.

Isopropanol adsorption on γ-Al2O3 surfaces: A computational study

Jianguo Wang, G. Feng, H. Jiao, 2009 .

Suppression by Pt of CO adsorption and dissociation and methane formation on Fe5C2(100) surfaces.

Yong Yang, Wenping Guo, X. Wen, 2018, Physical chemistry chemical physics : PCCP.

Structures and Energies of [Co(CO)n]m (m = 0, 1+, 1−) and HCo(CO)n: Density Functional Studies

M. Beller, H. Jiao, Yong-wang Li, 2002 .

Density Functional Theory Study of CO and Hydrogen Co-adsorption on the Fe(111) Surface

Jianguo Wang, H. Jiao, Xiao-Yuan Liao, 2007 .

Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

Yong Yang, Wenping Guo, X. Wen, 2018, The Journal of Physical Chemistry C.

Structure and energetics of hydrogen adsorption on Fe3O4(111)

Jianguo Wang, Tao Yang, H. Jiao, 2009 .

Highly dispersed Pt single-atom and cluster in Fe-modified KL zeolite with enhanced selectivity for n-heptane aromatization.

Lihua Huang, Yong Yang, Yong Qin, 2019, ACS applied materials & interfaces.

Tailoring Pt locations in KL zeolite by improved atomic layer deposition for excellent performance in n-heptane aromatization

Yong Yang, Yong Qin, Dan Xu, 2018, Journal of Catalysis.

Fe3O4 surface electronic structures and stability from GGA + U

Jianguo Wang, H. Jiao, Yong-wang Li, 2012 .

When Density Functional Approximations Meet Iron Oxides.

Albert K. Dearden, X. Gonze, Yong Yang, 2016, Journal of chemical theory and computation.

CO dissociation on clean and hydrogen precovered Fe(111) surfaces

Haijun Jiao, Jianguo Wang, Yong-Wang Li, 2007 .

Density functional theory study into the adsorption of CO2, H and CHx (x = 0-3) as well as C2H4 on α-Mo2C(0001)

Jianguo Wang, Z. Cao, H. Jiao, 2006 .

Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition

Yong Yang, Jianguo Wang, Wenping Guo, 2016 .

Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study

Yong Yang, Wenping Guo, X. Wen, 2018, The Journal of Physical Chemistry C.

Factors Controlling the Interaction of CO2 with Transition Metal Surfaces

Shengguang Wang, Jianguo Wang, H. Jiao, 2007 .

The structure–activity relationship of Fe nanoparticles in CO adsorption and dissociation by reactive molecular dynamics simulations

Yong Yang, Wenping Guo, X. Wen, 2019, Journal of Catalysis.

Iron Carbides in Fischer–Tropsch Synthesis: Theoretical and Experimental Understanding in Epsilon-Iron Carbide Phase Assignment

Yong Yang, Jianping Zhu, Z. Cao, 2017 .

Determining surface structure and stability of ε-Fe2C, χ-Fe5C2, θ-Fe3C and Fe4C phases under carburization environment from combined DFT and atomistic thermodynamic studies

Jianguo Wang, H. Jiao, Yong-wang Li, 2015 .

Crystal Structure Prediction Approach to Explore the Iron Carbide Phases: Novel Crystal Structures and Unexpected Magnetic Properties

Yong Yang, Wenping Guo, X. Wen, 2020 .

Energetics of Carbon deposition on Fe(100) and Fe(110) surfaces and subsurfaces

Jianguo Wang, H. Jiao, Yong-wang Li, 2012 .

Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation

Albert K. Dearden, Yong Yang, X. Wen, 2016, Scientific Reports.

Adsorption of NO, NO2, pyridine and pyrrole on α-Mo2C(0001): A DFT study

Jianguo Wang, Z. Cao, H. Jiao, 2007 .

The role of potassium promoter in surface carbon hydrogenation on Hägg carbide surfaces

Jianguo Wang, H. Jiao, Yong-wang Li, 2015 .

Hunting the Correlation between Fe5C2 Surfaces and Their Activities on CO: The Descriptor of Bond Valence

Yong Yang, Wenping Guo, X. Wen, 2018 .

Adsorption and Dissociation of CO as Well as CHx Coupling and Hydrogenation on the Clean and Oxygen Pre-covered Co(0001) Surfaces

Jianguo Wang, H. Jiao, Yong-wang Li, 2008 .

Sintering enhances turn-over frequency of nanoparticles: A case study of FexCy catalyst using reactive MD simulations

Yong Yang, X. Wen, Yong-wang Li, 2021, Applied Surface Science.

Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron.

Yong Yang, X. Wen, Yong-wang Li, 2018, Physical chemistry chemical physics : PCCP.

Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation

Qifeng Chen, Weimei Shi, Yao Xu, 2011 .

A first-principles calculation on the electronic properties of Si/N-codoped TiO2

Qifeng Chen, Weimei Shi, Yao Xu, 2011 .

Hägg carbide surfaces induced Pt morphological changes: a theoretical insight

Yong Yang, Wenping Guo, X. Wen, 2016 .

Acetylene Hydroformylation with HCo-(CO)~3 as Catalyst. A Density Functional Study

M. Beller, H. Jiao, Yong-wang Li, 2004 .

HCo(CO)3-Catalyzed Propene Hydroformylation. Insight into Detailed Mechanism

Haijun Jiao, Yong-Wang Li, H. Jiao, 2003 .

Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3

M. V. Ganduglia-Pirovano, G. Feng, J. Sauer, 2018, The Journal of Physical Chemistry C.

Structure and stability of Fe4C bulk and surfaces: A density functional theory study

Jianguo Wang, H. Jiao, Yong-wang Li, 2007 .

Effects of reaction conditions on iron-catalyzed Fischer–Tropsch synthesis: A kinetic Monte Carlo study

Jian Xu, Yong Yang, Hongwei Xiang, 2010 .

Electronic effects of transition metal dopants on Fe(100) and Fe5C2(100) surfaces for CO activation

Yong Yang, Suyao Liu, X. Wen, 2020 .

Surface structure and energetics of oxygen and CO adsorption on α-Mo2C(0001)

Jianguo Wang, H. Jiao, Yong-wang Li, 2005 .

Structures and energetics of H2O adsorption on the Fe3O4 (111) surface

Jianguo Wang, Tao Yang, X. Wen, 2009 .

Surface structure and energetics of hydrogen adsorption on the Fe(111) surface.

Jianguo Wang, H. Jiao, Yong-wang Li, 2005, Journal of Physical Chemistry B.

Carburization of the Fe3O4(111) Surface

Jianguo Wang, Tao Yang, H. Jiao, 2008 .

First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface

Jianguo Wang, Yong-wang Li, Xingchen Liu, 2012 .

CO Direct versus H-Assisted Dissociation on Hydrogen Coadsorbed χ-Fe5C2 Fischer–Tropsch Catalysts

Yong Yang, Wenping Guo, X. Wen, 2018, The Journal of Physical Chemistry C.

Density Functional Theory Study on Surface CxHy Formation from CO Activation on Fe3C(100)

Jianguo Wang, H. Jiao, Yong-wang Li, 2010 .

Structure and stability of the crystal Fe2C and low index surfaces

Yong-wang Li, Liping Bao, Chun-fang Huo, 2009 .

Potassium promotion on CO hydrogenation on the χ-Fe5C2(111) surface with carbon vacancy

Jianguo Wang, H. Jiao, Yong-wang Li, 2017 .

Insight into CH(4) formation in iron-catalyzed Fischer-Tropsch synthesis.

Jianguo Wang, H. Jiao, Yong-wang Li, 2009, Journal of the American Chemical Society.

CO Adsorption on Fe4C (100), (110), and (111) Surfaces in Fischer-Tropsch Synthesis

Jianguo Wang, G. Feng, H. Jiao, 2008 .