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Cheng, Mu-Jeng


Physical Chemistry, Quantum Chemistry
Molecular&Material Simulations 
Electrochemical Catalysis, Heterogeneous Catalysis

☎ Phone:06-2757575-65340



BS in Chemistry, National Kaohsiung Normal University (1999)


MS in Chemistry, National Tsing Hua University (2002)


PhD in Chemistry, California Institute of Technology (2012)



2012-2013  California Institute of Technology, Postdoctoral Researcher


2013-2016  The University of California, Berkeley, Postdoctoral Researcher


2016-2016  Tsinghua University, Beijing, Assistant Professor


2016-2019  National Cheng Kung University, Assistant Professor


2019-2023  National Cheng Kung University, Associate Professor


2023-Present  National Cheng Kung University, Professor



Lin, W.-Y.; Chen, Z.-X.; Xiong, H; Li, H.-C.; Ho, Y.-S.; Hsieh, C.-T.; Lu, Q.*; Cheng, M. J.* "Identification of CO2 as a Reactive Reagent for C-C Bond Formation via Copper-Catalyzed Electrochemical Reduction"ACS Catalysis 2023, 13,  17, 11697–11710.


Zhang, H.; Li, C.; Liu, W.; Li, C.; Luo, G.; Goddard, W.; Cheng, M. J.; Xu, B.;* Lu, Q.* "Activation of light alkanes at room temperature and ambient pressure"Nature Catalysis 2023, 6, 6666.


Hsieh, C.-T.; Tang, Y.-T.; Ho, Y.-S.; Shao, W.-K.; Cheng, M. J.* "Methane to Methanol Conversion over N-Doped Graphene Facilitated by Electrochemical Oxygen Evolution: A First-Principles Study"J. Phys. Chem. C​ 2023, 127, 1, 308.


Yang, G.L.; Hsieh, C.T.; Ho, Y.S.; Kuo, T.C.; Kwon, Y.; Lu, Q.; Cheng, M. J.* "Gaseous CO2 Couplings with N-Containing Intermediates for Key C-N Bond Formation during Urea Production from Co-Electrolysis over Cu"ACS Catalysis 2022, 12, 11494.


He, M.; Chang, X.; Chao, T.H.; Li, C.; Goddard, W.; Cheng, M. J.*; Xu, B.*; Lu, Q.* "Selective Enhancement of Methane Formation in Electrochemical CO2 Reduction Enabled by a Raman-Inactive Oxygen-Containing Species on Cu" ACS Catalysis, 2022, 12, 6036.


Cheng, Y.-L.; Hsieh, C.-T.; Ho, Y.-S.; Shen, M.-H.; Chao, T.-H.; Cheng, M. J.* "Examination of the Brønsted−Evans−Polanyi Relationship for the Hydrogen Evolution Reaction on Transition Metals Based on Constant Electrode Potential Density Functional Theory" Phys. Chem. Chem. Phys. 2022, 24, 2476-2481.


Talukdar, B.*; Kuo, T.C. ;Sneed, B.T.; Lyu, L.M.; Lin, H.M.*;Chuang, Y.C.;Cheng, M.J.; Kuo, C.H.* "Enhancement of NH3 Production in Electrochemical N-2 Reduction by the Cu-Rich Inner Surfaces of Beveled CuAu Nanoboxes" ACS Appl. Mater. Interfaces, 2021, 13, 44, 51839-51848.


Chen, P.Y.; Liu, Y.C.; Hung, H.Y.; Pan, M.L.; Wei, Y.C.; Kuo, T.C.; Cheng, M.J.; Chou, P.T.*; Chiang, M.H.*; Wu, Y.T. * "Diindeno[2,1-b:2',1'-h]biphenylenes: Syntheses, Structural Analyses, and Properties" Org. Lett. 2021, 23, 22, 8794–8798.


Hong, J.-C.; Kuo, T.-C.;  Yang, G.-L.; Hsieh, C.-T.; Shen, M.-H.; Chao, T.-H.; Lu, Q.; Cheng, M. J.* "Atomistic Insights into Cl-Triggered Highly Selective Ethylene Electrochemical Oxidation to Epoxide on RuO2: Unexpected Role of In Situ-Generated Intermediate to Achieve Active Site Isolation" ACS Catalysis 2021, 11, 13660.


Wu, D.; Zhang, J.; Cheng, M. J.; Lu, Q.;* Zhang, H.* "Machine Learning Investigation of Supplementary Adsorbate Influence on Copper for Enhanced Electrochemical CO2 Reduction Performance" J. Phys. Chem. C , 2021, 125, 15363.


Li, J.; Chang, X.; Zhang, H.; Malkani, A. S.; Cheng, M. J.; Xu, B.;* Lu, Q.* "Electrokinetic and in situ spectroscopic investigations of CO2 electrochemical reduction on copper" Nature Commun., 2021, 12:3264.


Talukdar, B.; Kuo, T. C.; Sneed, B. T.; Lyu, L. M.; Lin, H. M.; Chuang, Y. C. Cheng, M. J.*; Kuo, C. H.* "Enhancement of NH3 Production in Electrochemical N2 Reduction by the Cu-Rich Inner Surfaces of Beveled CuAu Nanoboxes" ACS Appl. Mater. Interfaces, 2021, 13,  44, 51839–51848.


Pandit, Y. B.; Jiang, Y. T.; Chen, T. C.; Kuo, T. C.; Cheng, M. J.*; Liu, R. S.* "Gold-catalyzed [5+2]-Annulations of 1,3-Diyn-1-amides with Anthranils Bearing no C(6)-substituent" Org. Chem. Front., 2021, 8, 2563-2568.


Zhang, H.; Li, C.; Lu, Q.*; Cheng, M. J.*; Goddard, W. A.* "Selective Activation of Propane Using Intermediates Generated During Water Oxidation" J. Am. Chem. Soc., 2021, 143, 3967.


Kuo, T. C.; Chou, J. W.; Shen, M. H.; Hong, Z. S.; Chao, T. H.; Lu, Q.*; Cheng, M. J.* "First-Principles Study of C-C Coupling Pathways for CO2 Electrochemical Reduction Catalyzed by Cu(110)" J. Phys. Chem. C, 2021, 4, 2464.


Shen, M. H.; Chao, T. H.; Tang, Y. Z.; Cheng, M. J.* "First-Principles Evaluation of One-Dimensional Metal-Organic Frameworks for Electrocatalytic C-H Activation of Natural Gas " Chem. Asian J., 2021, 16, 292.


Chen, M. F.; Chao, T. H.; Shen, M. H.; Lu, Q.*; Cheng, M. J.* "Evaluating Potential Catalytic Active Sites on Nitrogen-Doped Graphene for the Oxygen Reduction Reaction: An Approach Based on Constant-Electrode-Potential Density Functional Theory Calculations " J. Phys. Chem. C, 2020, 124, 25675.


Chen, C. N.; Cheng, W. M.; Wang, J. K.; Chao, T.-H.; Cheng, M. J.*; Liu, R. S.* "Gold-catalyzed [3+2]-Annulations of a-Aryl Diazoketones with the Tetrasubstituted Alkenes of Cyclopentadienes: High Stereoselectivity and Enantioselectivity" Angew. Chem. Int. Ed., 2021, 60, 4479.


Sayaji, M.; Chao, T. H.; Cheng, M. J.*; Liu, R. S.* "Gold-catalyzed Bicyclic and [3+2]-Annulations of Internal Propargyl Alcohols with Nitrones and Imines to Yield to Two Distinct Heterocycles" Adv. Synth. Catal., 2021, 133, 4529.


Tang, M. C.; Wei, Y. C.; Chu, Y. C.; Jiang, C. X.; Huang, Z. X.; Wu, C. C.; Chao, T. H.; Hong, P. H.; Cheng, M. J.*; Chou, P.-T.*; Wu, Y.-T.* "[2,2](5,8)Picenophanedienes: Syntheses, Structural Analyses, Molecular Dynamics and Reversible Intramolecular Structure Conversion" J. Am. Chem. Soc., 2020, 142, 20351.


Sasane, A. V.; Raj, A. S. K.; Chao, T. H.; Cheng, M. J.*; Liu, R. S.* "Gold‐Catalyzed Oxidative Aminocyclizations of Propargyl Alcohols and Amines to form two Distinct Azacyclic Products: Carbene formation versus a 3,3‐sigamatropic shift of an initial Intermediate" Chem. Eur. J., 2020, 26, 1.


He, M.; Li, Chunsong.; Zhang, H.; Chang, X.; Chen, J.; Goddard, W.; Cheng, M. J.*; Xu, B.;* Lu, Q.* "Oxygen induced promotion of electrochemical reduction of CO2 via co-electrolysis" Nature Commun., 2020, 11, 3844.


Chang, K.; Jian, X.; Jeong, H. M.; Kwon, Y.; Lu, Q.*; Cheng, M. J.* "Improving CO2 Electrochemical Reduction to CO Using Space Confinement between Gold or Silver Nanoparticles" J. Phys. Chem. Lett., 2020, 11, 1896.


Wu, Y. Y.; Hong, J. C.; Tsai, R. F.; Pan, H. R.; Huang, B. H.; Chiang, Y. W.; Lee, G. H.; Cheng, M. J.*; Hsu, H. F.* "Ligand-based Reactivity of Oxygenation and Alkylation in Cobalt Complexes Binding with (Thiolato)phosphine Derivatives" Inorg. Chem., 2020, 59, 4650.


Sharia, M.; Hsu, Y. C.; Jiang, Y. T.; Lu, M. Y.; Kuo, T. C.; Cheng, M. J.*; Liu, R. S.* "Gold-catalyzed Oxidations of 1,3-Diynamides with C(1)- Versus C(3)-Regioselectivity: Catalyst-dependent Oxidative Cyclizations in the C(3)-Oxidation" Org. Lett., 2020, 22, 4478.


Kardile, R. D.; Chao, T. H.; Cheng, M. J.*; Liu, R. S.* "Gold(I)-Catalyzed Highly Diastereo- and Enantioselective Cyclization/[4+3] Annulation Cascades between 2,-(1-Alkynyl)-2- alken-1-ones and Anthranils" Angew. Chem. Int. Ed., 2020, 132, 1.


Cheng, L. C.; Chen, W. C.; Santhoshkumar, R.; Chao, T. H.; Cheng, M. J.*; Cheng, C. H.* "Synthesis of Quinolinium Salts from N-Substituted Anilines, Aldehydes, Alkynes, and Acid: Theoretical Understanding of the Mechanism and Regioselectivity" Eur. J. Org. Chem., 2020, 2116.


Skaria, M.; More S. A.; Kuo, T.C.; Cheng, M. J.*; Liu, R.-S..* "Gold-catalyzed Iminations of Terminal Propargyl Alcohols with Anthranils with Atypical Chemoselectivity for C(1)-Additions and 1,2-Carbon Migration" Chem. Eur. J., 2020, 26, 3600.


Jeong, H. M.; Kwon, Y.; Won, J. H.; Lum, Y.; Cheng, M. J.; Head-Gordon, M.; Kang, J. K.* "Atomic-scale spacing between copper facets for the electrochemical reduction of carbon dioxide" Adv. Energy Mater., 2020, 1903423.


Li, J.; Wu, D.; Malkani, A. S.; Chang, X.; Cheng, M. J.; Xu, B.;* Lu, Q.* "Hydroxide is not a promoter of C2+ product formation in electrochemical reduction of CO on Copper" Angew. Chem. Int. Ed., 2020, 59, 2.


Skaria, M.; More S. A.; Kuo, T.-C.; Cheng, M. J.*; Liu, R.-S.* "Gold-catalyzed Iminations of Terminal Propargyl Alcohols with Anthranils with Atypical Chemoselectivity for C(1)-Additions and 1,2-Carbon Migration" Chem. Eur. J., 2019, 26, 3600-3608.


Zeng, X.; Yan, W.; Paeth, M.; Zacate, S. B.; Hong, P.-H.; Wang, Y.; Yang, D.; Yang, K.; Yan, T.; Song, C.; Cao, Z.*, Cheng, M. J.; Liu, W.* "Copper-Catalyzed, Chloroamide-Directed Benzylic C−H Difluoromethylation " J. Am. Soc. Chem., 2019, 141, 19941.


Chang, K.; Zhang, H.; Cheng, M. J.*; Lu, Q.*; "Application of Ceria in CO2 Conversion Catalysis" ACS Catal., 2019, 10, 613.


Zhang, J.; Zhang, H.; Cheng, M. J.*; Lu, Q.*; "Tailoring the Electrochemical Production of H₂O₂: Strategies for the Rational Design of High-Performance Electrocatalysts" Small, 2019, 1902845.


Chang, K.; Zhang, H. C.; Chen, J. G.; Lu, Q.*; Cheng, M. J.* "Constant Electrode Potential Quantum Mechanical Study of CO2 Electrochemical Reduction Catalyzed by N-Doped Graphene" ACS Catalysis, 2019, 9, 8197-8207.


Luo, J. H.; Hong, Z. S.; Chao, T. H.; Cheng, M. J.* "Quantum Mechanical Screening of Metal-N4-Functionalized Graphenes for Electrochemical Anodic Oxidation of Light Alkanes to Oxygenates" J. Phys. Chem. C, 2019, 123, 19033-19044.


Chen, L. Y.; Kuo, T. C.; Hong, Z. H.; Cheng, M. J.*; Goddard, W. A.* "Mechanism and Kinetics for both Thermal and Electrochemical Reduction of N2 Catalysed by Ru(0001) based on Quantum Mechanics" Phys. Chem. Chem. Phys., 2019, 21, 17605-17612.


Zheng, X.; Yan, W.; Samson, B.; Chao, T. H.; Sun, X.; Cao, Z.*; Bradford, K. G.; Paeth, M.; Tyndall, S. B.; Yang, K.; Kuo, T. C.; Cheng, M. J.; Liu, W.* "Copper-Catalyzed Decarboxylative Difluoromethylation" J. Am. Soc. Chem., 2019, 141, 11398-11403.


Zhang, H.; Chang, X.; Chen, J.; Goddard, W.; Xu, B.*; Cheng, M. J.*; Lu, Q.* "Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane" Nature Commun., 2019, 10, 3340.


Sharma, P.; Singh, R.; Giri, S.; Chen, L. Y.; Cheng, M. J.*; Liu, R. S.* "Gold-catalyzed Oxidation of Thioalkynes to form Phenylthio Ketene Derivatives via a Non-Carbene Route" Org. Lett., 2019, 21, 5475-5479.


Kulandai Raj, A. S.; Tan, K. C.; Chen, L. Y.; Cheng, M. J.*; Liu, R. S.* "Gold-catalyzed Bicyclic Annulations of 4-Methoxy-1,2-dienyl-5-ynes with Isoxazoles to Form Indolizine Derivatives via Au-p-Allene Intermediate" Chem. Sci., 2019, 10, 6437-6442.


Wu, T. L.; Liao, S. Y.; Huang, P. Y., Hong, Z. S.; Huang, M. P.; Lin, C. C.; Cheng, M. J.*; Cheng, C.-H.* "Exciplex Organic Light-Emitting Diodes with Nearly 20% External Quantum Efficiency: Effect of Intermolecular Steric Hindrance between the Donor and Acceptor Pair" ACS Appl. Mater. 

Interfaces2019, 11, 19294-19300.


Li, J.; Chang, K.; Zhang, H. C.; He, M.; Goddard, W. A.; Chen, J. G.; Cheng, M. J.; Lu, Q.* "Effectively increased efficiency for electro-reduction of carbon monoxide using supported polycrystalline copper powder electrocatalysts" ACS Catal., 2019, 9, 4709-4718.


Paeth, M.; Tyndall, S. B.; Chen, L. Y.; Hong, J. C.; Carsom, W. P.; Liu, X.; Sun, X.; Liu, J.; Yang, K.; Hale, E. M.; Tierney, D. L.; Liu, B.; Cao, Z.*; Cheng, M. J.; Goddard, W. A.*; Liu, W.* "Csp3-Csp3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes" J. Am. Soc. Chem., 2019141, 3153−3159.


Zhang, H.; Li, J.; Cheng, M. J.*; Lu, Q.* "CO Electroreduction: Current Development and Understanding of Cu-Based Catalyst" ACS Catalysis2019, 9, 49-65.


Singh, R. R.; Skaria, M.; Chen, L. Y.; Cheng, M. J.*; Liu, R. S.* "Gold-catalyzed (4+3)-Annulations of 2-Alkenyl-1-Alkynylbenzenes with Anthranils with Alkyne-Dependent Chemoselectivity: Skeletal Rearrangement versus Non-Rearrangement" Chem. Sci.2019, 10, 1201–1206.


Hsieh, Y. C.; Wu, C. F.; Chen, Y. T.; Fang, C. T.; Wang, C. S.; Li, C. H.; Chen, L. Y.; Cheng, M. J.; Chueh, C. C.*; Chou, P. T.*; Wu, Y. T.* "5,14-Diaryldiindeno[2,1-f:1′,2′-j]picene: A New Stable [7]Helicene with a Partial Biradical Character" J. Am. Chem. Soc.2018, 14014357–14366.


Cao, Z; Zacate, S. B.; Sun, X.; Liu, J.; Hale, E. M.; Carson, W. P.; Tyndall, S. B.; Xu, J.; Liu, X.;  Liu, X.; Song, C.; Luo, J. H.; Cheng, M. J.; Wen, X.*; Liu, W.* "Tuning Gold Nanoparticles with Chelating

Ligands for Highly Efficient Electrocatalytic CO2 Reduction" Angew. Chem, 2018, 130, 12675-12679.


Zhang, H.; Goddard, W. A.; Lu, Q.;* Cheng, M. J.* "The Importance of Grand-Canonical Quantum Mechanical Methodsto Describethe Effect of Electrode Potential on the Stability of Intermediates Involvedin both Electrochemical CO2 Reduction and Hydrogen Evolution"  Phys. Chem. Chem. Phys., 201820, 2549-2557.


Luo, J.-H.; Chen, L.-Y.; Nguyen, D. N.; Guo, D.; An, Q.;* Cheng, M. J.* "Dual Functions of Water in Stabilizing the Metal-Pentazolate Hydrates [M(N5)2(H2O)4]•4H2O (M = Mn, Fe, Co, and Zn) High-Energy Density Materials"  J. Phys. Chem. C , 2018, 122, 21192-21201.


Yan, J.-A.; Yang, Z. K.; Chen, Y. S.; Chang, Y. H.; Lyu, C. L.; Luo, C. G.; Cheng, M. J.* ; Hsu, H. F.* "Activation of O-H and C-O Bonds in Water and Methanol by a Vanadium-bound Thiyl Radical" Chem. Eur. J. , 2018, 24, 15190-15194.


Paeth, M.; Carson, W.; Luo, J. H.; Tierney, D.; Cao, Z.; Cheng, M. J.;* Liu, W.* "Copper Mediated Trifluoromethylation of Benzylic Csp3-H Bonds" Chem. Eur. J. , 201824, 11559-11563.


Chang, K.; Chen, J.; Lu, Q.;* Cheng, M. J.* "Grand Canonical Quantum Mechanical Study of the Effect of the Electrode Potential on N-Heterocyclic Carbene Adsorption on Au Surfaces" J. Phys. Chem. C, 2017, 121, 24618-24625.


O'Leary, W. C.; Goddard, W. A* ; Cheng, M. J. "Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst" J. Phys. Chem. C2017, 121, 24069-24076.


Hung, C.-H.;Gandeepan, P.; Cheng, L. C.; Chen, L. Y.; Cheng, M. J.;* Cheng, C. H.*  "Experimental and Theoretical Studies on Iron-Promoted Oxidative Annulation of Arylglyoxal with Alkyne: Unusual Addition and Migration on the Aryl Ring" J. Am. Chem. Soc.2017139, 17015-17021.


Chang, K.; Chen, J.; Lu, Q.;* Cheng, M. J.* "Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Au Surfaces" J. Phys. Chem. A, 2017, 121, 2674-2682.


Liu, W.; Cheng, M. J.; Nielsen, R. J.; Goddard, W. A.*; Groves, J. T.* "Probing the C-O bond-formation step in metalloporphyrin catalyzed C-H oxygenation reactions" ACS Catalysis2017, 7, 4182-4188.


Liu, K.; Liu, K. K.; Cheng, M. J.*; Han, M. H.* "Theoretical and Experimental Study of the Nickel-Catalyzed Isomerization of 2-Methyl-3-butenenitrile and the Effect of a Lewis Acid" J. 

Organometallic Chem2016822, 29-38.


Cheng, M. J.; Clark, E. L.; Pham, H. H.; Bell, A. T.*; Head-Gordon, M.* "Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons" ACS Catalysis2016, 6, 7769-7777.


Cheng, M. J.; Klaus, S.; Trotochaud, L.; Head-Gordon, M.; Bell, A. T.* "Experimental and Computational Evidence for Highly-Active Fe Sites Present on the Surface of Oxidized Gold for the Electrocatalytic Oxidation of Water in Basic Media" ChemElectroChem, 2016, 3, 66-73. 


Pham, H. H.; Cheng, M. J.; Frei, H.; Wang, L. W.* "Surface Proton Hopping and Fast-Kinetics Pathway of Water Oxidation on Co3O4 (001) Surface "ACS Catalysis, 20166, 5610-5617.


Cheng, M. J.; Goddard, W. A.* "The Mechanism of Alkane Selective Oxidation by the M1 Phase of Mo-V-Nb-Te Mixed Metal Oxides: Suggestions for Improved Catalysts" Top. Catal., 2016, 59, 1506-1517.

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