Theoretical study on the hydrogenation of furfural for furfuryl alcohol production over low Ni modified Cu catalysts

[1]  Yi Ding,et al.  Nanoporous Copper Catalysts for the Fluidized Electrocatalytic Hydrogenation of Furfural to Furfuryl Alcohol , 2022, ACS Sustainable Chemistry & Engineering.

[2]  Chengzhen Sun,et al.  Adjusting the structural, electronic and optical properties of CdS by the introduction of Be: a DFT study , 2022, Materials Today Communications.

[3]  Qiang Lu,et al.  Mechanism insights into CO oxidation over transition metal modified V2O5/TiO2 catalysts: A theoretical study. , 2022, Chemosphere.

[4]  Fengming Chu,et al.  Analysis of Electrode Configuration Effects on Mass Transfer and Organic Redox Flow Battery Performance , 2022, Industrial & Engineering Chemistry Research.

[5]  D. Gall,et al.  Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides , 2022, Journal of Alloys and Compounds.

[6]  M. Fang,et al.  Enhanced catalytic reduction of Cr(VI) with formic acid over spherical bimetallic Ni-Co nanoalloy catalysts at room temperature , 2022, Applied Surface Science.

[7]  Jianhua Chen,et al.  Effect of hydration and hydroxylation on the adsorption of metal ions on quartz surfaces: DFT study , 2022, Applied Surface Science.

[8]  Xin Yang,et al.  Protonating Metal-Metal Bonds: Changing the Metal-Metal Interaction from Bonding, to Nonbonding, and to Antibonding , 2021, Polyhedron.

[9]  C. Cao,et al.  The electronic properties and catalytic activity of precious-metals adsorbed silicene for hydrogen evolution reaction and oxygen evolution reaction , 2021 .

[10]  Shibo Yang,et al.  Construction of Dot‐Matrix Cu0‐Cu1Ni3 Alloy Nano‐Dispersions on the Surface of Porous N‐Autodoped Biochar for Selective Hydrogenation of Furfural , 2021, ChemCatChem.

[11]  R. Moreno-Tost,et al.  Gas phase hydrogenation of furfural to obtain valuable products using commercial Cr-free catalysts as an environmentally sustainable alternative to copper chromite , 2021 .

[12]  Jun Hee Lee,et al.  Cu2O(100) surface as an active site for catalytic furfural hydrogenation , 2021, Applied Catalysis B: Environmental.

[13]  Qiang Lu,et al.  Catalytic oxidation of CO over V2O5/TiO2 and V2O5-WO3/TiO2 catalysts: A DFT study , 2020 .

[14]  B. Likozar,et al.  Surface kinetics and transport phenomena modelling for furfural hydrotreatment over Pd/C in isopropanol and tetrahydrofuran , 2020 .

[15]  Jiang Li,et al.  Synthesis of Pt supported on mesoporous g-C3N4 modified by ammonium chloride and its efficiently selective hydrogenation of furfural to furfuryl alcohol , 2020 .

[16]  Lan Yang,et al.  Robust structured Cu-based film catalysts with greatly enhanced catalytic hydrogenation property , 2020 .

[17]  Haiqing Qin,et al.  Adsorption and migration behavior of molybdenum atom on graphite (0001) surface , 2019, Applied Surface Science.

[18]  S. Royer,et al.  How Catalysts and Experimental Conditions Determine the Selective Hydroconversion of Furfural and 5-Hydroxymethylfurfural. , 2018, Chemical reviews.

[19]  F. Liu,et al.  Molecular-level insights into mercury removal mechanism by pyrite. , 2018, Journal of hazardous materials.

[20]  Lijing Gao,et al.  Supported Cu catalysts for the hydrogenation of furfural in aqueous phase: effect of support , 2017 .

[21]  C. W. Han,et al.  Selective hydrogenation of 1,3-butadiene over bimetallic Au-Ni/TiO 2 catalysts prepared by deposition-precipitation with urea , 2016 .

[22]  K. Tomishige,et al.  Characterization and catalytic performance of hydrotalcite-derived Ni-Cu alloy nanoparticles catalysts for steam reforming of 1-methylnaphthalene , 2016 .

[23]  W. Chu,et al.  Effect of a second metal (Co, Cu, Mn or Zr) on nickel catalysts derived from hydrotalcites for the carbon dioxide reforming of methane , 2016 .

[24]  A. Venugopal,et al.  Promotional effect of Fe on the performance of supported Cu catalyst for ambient pressure hydrogenation of furfural , 2016 .

[25]  A. Alexandrova,et al.  Assessing the Bonding Properties of Individual Molecular Orbitals. , 2015, The journal of physical chemistry. A.

[26]  Yong Yang,et al.  Exploring Furfural Catalytic Conversion on Cu(111) from Computation , 2015 .

[27]  Hao Zhi.  Influence of Ni/Fe Molar Ratio on Surface Properties of Ni-Fe Catalysts and Hydrogenation Performance of Dinitrotoluene , 2015 .

[28]  S. Pang,et al.  Synergistic Effects of Alloying and Thiolate Modification in Furfural Hydrogenation over Cu-Based Catalysts. , 2014, The journal of physical chemistry letters.

[29]  T. Runge,et al.  Integrated biorefinery model based on production of furans using open-ended high yield processes , 2014 .

[30]  J. Sun,et al.  Structural stability of higher-energy phases in Cu and Cu–Fe alloy revealed by ab initio calculations , 2013 .

[31]  K. Tomishige,et al.  Catalytic Reduction of Biomass-Derived Furanic Compounds with Hydrogen , 2013 .

[32]  Anker Degn Jensen,et al.  CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment , 2012 .

[33]  A. Tkatchenko,et al.  Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. , 2011, Journal of chemical theory and computation.

[34]  Yuguang Ma,et al.  Kinetics and mechanism of hydrogenation of furfural on Cu/SiO2 catalysts , 2011 .

[35]  D. P. Woodruff,et al.  The structure and bonding of furan on Pd(111) , 2010 .

[36]  P. Fornasiero,et al.  Methane partial oxidation on NiCu-based catalysts , 2009 .

[37]  N. Russo,et al.  Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations , 2009 .

[38]  Rustam Z. Khaliullin,et al.  Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. , 2008, The Journal of chemical physics.

[39]  Jens K. Nørskov,et al.  Electronic factors determining the reactivity of metal surfaces , 1995 .

[40]  V. Anisimov,et al.  Band theory and Mott insulators: Hubbard U instead of Stoner I. , 1991, Physical review. B, Condensed matter.

[41]  W. R. Wadt,et al.  The role of dπ orbitals in spin-orbit coupling , 1973 .

[42]  C. L. Wilson,et al.  Reactions of Furan Compounds. XI. Side Chain Reactions of Furfural and Furfuryl Alcohol over Nickel-Copper and Iron-Copper Catalysts1 , 1951 .