HAL Id: tel-01727176
https://tel.archives-ouvertes.fr/tel-01727176
Submitted on 8 Mar 2018
HAL is a multi-disciplinary open access
archive for the deposit and dissemination of sci-
entic research documents, whether they are pub-
lished or not. The documents may come from
teaching and research institutions in France or
abroad, or from public or private research centers.
L’archive ouverte pluridisciplinaire HAL, est
destinée au dépôt et à la diusion de documents
scientiques de niveau recherche, publiés ou non,
émanant des établissements d’enseignement et de
recherche français ou étrangers, des laboratoires
publics ou privés.
Computational Studies Across Catalysis
Carine Michel
To cite this version:
Carine Michel. Computational Studies Across Catalysis. Theoretical and/or physical chemistry. Ecole
Normale Supérieure de Lyon, 2016. <tel-01727176>
HABILITATION À DIRIGER DES RECHERCHES
Présentée le 8 juin 2016
En vue d’obtenir l’Habilitation à diriger des Recherches
de l’Ecole Normale Supérieure de Lyon
Par Carine MICHEL
Computational Studies
Across Catalysis
Les Membres du Jury sont :
Pr. Núria López Rapporteur
Pr. Anastassia Alexandrova Rapporteur
Dr. Dorothée Berthomieux Rapporteur
Pr. Anne Milet Membre
Pr. Christophe Coutanceau Membre
Dr. Philippe Marion Membre
Dr. Philippe Sautet Membre
2∑
ABSTRACT
My research activities focus on the theoretical study of chemical re-
activity catalysis and green chemistry. Based on models and simu-
lations and strong collaborations with experimentalists, this research
aims at establishing structure/catalytic activity relationships to promote
a rational and efficient development of new catalysts in homogeneous
catalysis, heterogeneous catalysis and electrocatalysis. My main am-
bition is to improve the models and methodologies beyond their limits
to provide a better understanding. For instance, with a simple micro-
solvation effect, I could rationalize the impact of the water solvent on
the activity of metallic catalysts for the levulinic acid conversion into
-valerolactone. Solvent effects are even more crucial in electrocatal-
ysis as shown recently on the CO2electroactivation. Thus, developing
solvatation models for heterogeneous interfaces is a clear milestone for
the coming years. Another challenge will be the constant improvement
of the quality of the model of the catalyst in its steady state.
i
ii ∑
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
1
/
147
100%
![Synthesis and antitumor evaluation of 8-phenylaminopyrimido[4,5-c]isoquinolinequinones](http://s1.studylibfr.com/store/data/008050748_1-17feee12f59ad69bcee9c544f11128db-300x300.png)
![[Topics in Current Chemistry 206] André Lubineau, Jacques Augé (auth.), Paul Knochel (eds.) - Modern Solvents in Organic Synthesis (1999, Springer-Verlag Berlin Heidelberg) - libgen.lc](http://s1.studylibfr.com/store/data/010067917_1-857076c78d44baea83563dc4a5b59da4-300x300.png)
