Publications

2024

 

73/"When Au surface atoms become active enough to change the shape of the nanoparticles: first-principles investigation of the effect of H2, O2, CO, and NO reactive gases."

H. Guesmi et al.

To be submitted.

 

72/"Selective dehydrogenation reaction of C3H8 on Pt-Cu single atom catalyst: hydrogen covergae and size effects."

H. guesmi et al.. 

To be submitted.

 

71/"DFT study of the selectivity of toluene and phenol on chabazite."

R. Gaumard, H. Guesmi, T. Mineva. 

To be submitted.

 

70/"Mo2Ti2C3Tx MXene performance in catalytic CO2 hydrogenation and its promotion with single Pt atoms."

Y. Yan, F. Morfin, B. Xiao, H. Guesmi, M. Aouine, M. Prévot, S. Morisset, S. Célérier, L. Piccolo.

Materials Today Catalysis (2024), submitted. 

 

69/"Phosphidation-free Synthesis of NixCoyP on Nanostructured N,S,P-Doped Carbon Networks as Self-Supported Multifunctional Electrocatalysts. "

S. Knani, M. Tauk, P. Hajjar, M-A. Lacour, M. Shahrokhi, C. Canaff, C. Morais, S. Morisset, P. Huguet, D. Cot, B. Rebiere, E. Oliviero, V. Bonniol, J. Cambedouzou, M. Bechelany, S. Tingry, K. B. Kokoh, T. W. Napporn, H. Guesmi, D. Cornu, Y. Holade.

Small Structures (2024), accepted.

 

68/"Deciphering the Atomic-Scale Degradation of Carbon-Supported Platinium-Yttrium nanoalloys during the Oxygen Reduction Reaction in acidic Medium."

C.A. Campos-Roldán, A. Carlos, R. Chattot,  J-S. Filhol,  H. Guesmi, F. R. Nuria, R. Bacabe, P-Y Blanchard, V. Vinci, D. Jakub, J. Roziere, D. J. Jones, S. Cavaliere. 

ACS Catalysis (2024), accepted, https://doi.org/10.1021/acscatal.4c02616.

 

67/"DFT atomic-scale insight into Pt/Cu single atom alloy clusters supported on gamma-allumina : The effect of hydrogen environment."

M. Shahrokhi, T. mineva, A. Benabbas, C. Especel, A. Le Valant, C. Riccoleau, G. Wang, J. Nelayah, F. Epron, H. guesmi.

Chem. Cat Chem (2024), e202400565. 

 

66/"Benzene methylation by methyl mercaptan over acidic chabazite: concerted versus step-wise mechanism?"

R. Gaumard, H. Guesmi, P. Calaminici, A. Koster, J.D.S Rojas, T. Mineva. 

Journal of Physical Chemistry C (2024), 128, 7115-7126. 

 

2023

 

65/"Stabilization of Carbon-Supported Platinium-Rare Earth Nanoalloys during Electrochemical Activation."

C.A. Campos-Roldán,  J-S. Filhol,  H. Guesmi, M. Bigot, R. Chattot, A. Zitolo, P-Y Blanchard, J. Rozière, D. J. Jones, S. Cavaliere. 

ACS Catalysis 13 (2023) 13319-13324.

 

64/"Structure Dynamics of Carbon-Supported Platinum-Neodymium Nanoalloys during the Oxygen Reduction Reaction."

C.A. Campos-Roldán, R. Chattot,  J-S. Filhol,  H. Guesmi, F. Pailloux, R. Bacabe, P-Y Blanchard, A. Zitolo, J. Drnec, D. J. Jones, J. Roziere, S. Cavaliere. 

ACS catalysis 13 (2023) 7417-7427.

 

63/"Atomic-Scale Surface Segregation in Copper-Gold Nanoparticles."

G. Breyton, H. Amara, J. Nelayah, J. Creuze, H. Guesmi, D. alloyeau, G. Wang, C. Ricolleau 

Phys. Rev. Lett. 130 (2023) , 236201-236205. 

 

62/"Atomic Scale visualization of the Effect of 1,3-butadiene Adsorption on the Morphology and Structure of Gold Nanoparticles."

A. Nassereddine, L. Delannoy, C. Ricolleau, C. Louis, D. Alloyeau, G. Wang, Q. Wang, H. Guesmi, J. Nelayah

Chem. Cat. Chem. 15 (2023), 15, e202300434.

 

61/"Cu segregation in Au-Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained ?"

Q. Wang, A. Nassereddine, D. Loffreda, Ch. Ricolleau, D. Alloyeau, C. Louis, L. Delannoy, J. Nelayah and H. Guesmi

Faraday Discussion, 242 (2023) 375 - 388.

 

2022

 

60/"Single Metal Atoms Embedded in the Surface of Pt Nanocatalysts: the Effect of Temperature and Hydrogen Pressure. "

Q. Wang, B. Zhu, F. Tielens, H. Guesmi

Catalysts 12 (2022) 1669. https://doi.org/10.3390/catal12121669

 

59/ "Synergistic Catalytic Effects in the Activity of Nano-Transition-Metal Clusters Pt12M (M= Ir, Ru or Rh) for NO dissociation."

J. Vekeman, Q. Wang, X. Deraet, D. Bazin, F. De Proft, H. Guesmi, F. Tielens

Front Cover: Chemical Phys. Chem. (2022). https://doi.org/10.1002/cphc.202200374

 

58/"Deciphering the electrocatalytic reactivity of glucose anomers at bare gold electrocatalysts: an integrated experimental and theoretical approach. "

Y. Hold, H. Guesmi, J-S Filhol, N. Tuleushova, T. Pham, J. Rabah, E. Maisonhaute, V. Bonniol, K. Servat, S. Tingry et al.

ACS  Catalysis, 12 (2022), 12563-12571.

 

57/"Coupling Density-Functional Computations with Regression Machine-Learning Models to Predict NMR Parameters of Zeolithes."

R. Gaumard, D. Dragun, J. N. Pedroza-Montero, B. Alonso, H. Guesmi, I. M. Ondik, T. Minéva

Computation, 10 (2022), 74.

 

56/"Two major research fields related to nanostructured materials : Catalysis ans medecine: Part I: the case of nanometer scale metallic particles." 

D. Bazin, J. Vekeman, Q. Wang, X. Deraet, F. De Proft, H. Guesmi, F. Tielens

Compte Rendu de la Chimie, 25 (2022), 163.

 

55/ "Unveiling the Pitfalls of Comparing ORR Kinetic Data for Pd-based Electrocatalysts Without the Experimental Conditions of the Current-Potential Curves."

Q. Wang, H. Guesmi, S. Tingry, D. Cornu, Y. Holad, S.D. Minteer

ACS Energy Letters, 7 (2022), 952-957.

 

54/ "Realistic Modeling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis."

K. Rossi, Tzonka Mineva, Jean-Sebastien Filhol, F. tielens, H. Guesmi

Catalysts, 2022, 12, 52.

 

 

2021

 

53/"Revealing size-dependent structural transition in supported gold nanoparticles at atmospheric pressure. "

A. Nassereddine, Q. Wang, D. Loffreda, Ch. Ricolleau, D. Alloyeau, C. Louis, L. Delannoy, J. Nelayah and H. Guesmi

Small (2021), 2104571.

 

52/"Developed nanomaterials with a PdCore-Fe-Pdskin Structure for Efficient Electrocatalytic Performace in Oxygen Reduction and Glycerol Oxidation Reaction in Alkaline Electrolytes. "

Y. Holade, H. Guesmi, S. Tingry, D. Cornu

ECS Meeting Abstarcts (2021), 1425.

 

51/"Gender Parity and Non-Discrinatory Evaluation at CNRS. "

E.A. Quadrelli, F. Ozanam, L. Jalowiecki-Duhamel, A. Travert, M. Kahn, P. Nova, J-F. Guillemoles, H. Guesmi

HAL, (2021)

 

50/"Pd(core)-Fe-Pd(skin) nanoalloy structure with high electrocatalytic performance toward oxygen reduction and glycerol oxidation reactions in alkaline media. "

A. Cassani, N. Tuleushova, Q. Wang, H. Guesmi, V. Bonniol, J. Cambedouzou, S. Tingry, M. Bechelany, D. Cornu, Y. Holad.

ACS Applied Energy Materials, 4 (2021) 9944-9960.  

 

49/"Mapping Surface Segregation of Single-Atom Pt Dispersed in M Surfaces (M=Cu, Ag, Au, Ni, Pd, Co, Rh and Ir) Under Hydrogen Pressure at Various Temperatures. "

Q. Wang, B. Zhu, F. Tielens, D. Tichit and H. Guesmi

Applied Surface Science, 548 (2021) 149217.

 

 

2020

 

48/"Revealing the Dynamics of Functional Nanomaterials in Their Formation and Application Media with Liquid and Gas-phase TEM. "

D. Alloyeau, A. Khelfa, K. Aliyah, A. Chmielewski, J. Meng, H. Amara, H. Guesmi, et al.

Microscopy and Microanalysis 26-S2 (2020) 196-198.

 

47/"Selective shortening of gold nanorods: when surface functionalization dictates the reactivity of nanostructures. "

A. Khelfa, J. Meng, C. Byun, G. Wang, Ch. Ricolleau, J. Nelayah, H. Amara, H. Guesmi, D. Alloyeau.

Nanoscale, 12-44(2020) 22658-22667.

 

46/"Combined DRIFTS and DFT Study of CO Adsorption and Segregation Modes in Pt–Sn Nanoalloys. "

Q. Wang, D. Tichit, F. Menier, H. Guesmi

Journal of Physical Chemistry C 124, 18 (2020) 9979-9989.

 

45/"Recent advances in the electrooxidation of biomass-based organic molecules for energy, chemicals and hydrogen production. "

Y. Holade, N. Tuleushova, S. Tingry, K. Servat,  T.W. Napporn, H. Guesmi, D. Cornu, K.B. Kokoh

Catalysis Science & Technology 10 (2020) 3071-3112.

 

2019

 

44/"Reshaping dynamics of gold nanoparticles under H2 and O2 at atmospheric pressure: Environmental gas transmission electron microscopy and theoretical modeling."

A. Chmielewski, J. Meng, B. Zhu, yi Gao, H. Guesmi, J. Nelayah, et. al.

ACS Nano 13 (2019) 2024-2033.

 

43/"Predicting the Activity of Nano-Transition-Metal DeNox Catalysts."

I.-C Oguz, H. Guesmi, D. Bazin and F. Tielens

Journal of Physical Chemistry C 123 (2019) 20314-20318.

 

42/"Stability of nanostructured Silver-Platinium alloys."

J. Wisniewska, H. Guesmi, M. Ziolek and F. Tielens

Journal of Alloys and compounds 760 (2019) 934-941.

 

41/ "High Performance of PtCu@TiO2 nanocatalysts twoard methanol oxidation reaction: from synthesis to molecular picture insight."

N. Dimitrova, M. Dhifallah, T. Mivéva, Tz. Boiadjieva-Scherzer, H. Guesmi and J. Georgieva

RCS Advances, 9 (2019), 2073-2080.

 

40/ "Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces."

M. Dhifallah, M. Iachella, A. Dhouib, F. Di Renso, D. Loffreda and H. Guesmi

Journal of Physical Chemestry C 123 (2019) 4892-4902.

 

2018

 

39/ "Equilibrium Au-Pd(100) Surface Structures Under CO Pressure: Energetic Stabilities and Phase Diagrams."

I.-C Oguz, T. Mineva, J. Creuze and H. Guesmi

Journal of Physical Chemestry C, 122 (2018) 18922-18932.

 

38/ "Bienvenue dans le monde de l'or nanométrique! Regards croisés des chimistes, physiciens et biologistes."

H. Guesmi et O. Pluchery

Actualité Chimique 425 (2018) 15-32.

 

37/ "Les nanoparticules d'or pour la catalyse."

H. Guesmi et C. Louis

Actualité Chimique 425 (2018) 17-20.

 

36/ " The effect of Pd ensemble Structure on the O2 Dissociation and CO Oxidation Mechanisms on Au-Pd(100) Surface Alloys."

I-C Oguz, T. Minéva and H. Guesmi

Journal of Chemical Physics 148 (2018) 024701-10. 

 

2017

 

35/ "Magic compositions in Pd-Au nanoalloys ."

B. Zhu, A. Front, H. Guesmi, J. Creuze, B. Legrand, C. Mottet

Computational and Theoretical Chemistry 1107 (2017) 49-56.

 

34/ "Does the S-H Bond  Always Break after Adsorption of a Alkythiol on Au(111)?"

 H. Guesmi, N.B. Luque, E. Santos and F. Tielens

Chemistry-A European Journal 23 (2017), 1402-1408.

 

 

2016

 

33/ "First-principles study of Au-Cu alloy surface changes induced by gas adsorptions CO, NO or O2."

M. Dhifallah, A. Dhouib, S. Aldulaijan, F. Direnzo and H. Guesmi

Journal of Chemical Physics 145 (2016) 024701-024708.

 

32/ "Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications."

M.F. Juarez, G. Soldano, E. Santos, H. Guesmi, F. Tielens and T. Mineva

Computation 4-26 (2016), 1-12.

 

31/ "Characterisation of Tungsten Monomeric Oxide Species Supported on Hydroxylated Silica; A DFT study."

H. Guesmi, R. Grybos, J. Handzlik, F. Tielens

RSC Advances 6-45 (2016) 39424-39432. 

 

30/ "CO Adsorption-Induced Surface Segregation and Formation of Pd chains in Au-Pd(100) alloy: DFT-Based Ising Model and Monte Carlo Simulations."

B. Zhu,  J. Creuze, C. Mottet, B. Legrand and H. Guesmi

Journal of Physical Chemistry C 120 (2016) 350-359.