M. Jones, Optical generation of excitonic valley coherence in monolayer WSe2, Nature Nanotechnology, vol.8, issue.9, pp.634-638, 2013.
DOI : 10.1103/PhysRevB.47.15776

A. Ionescu, I. George, Z. Ruiz, Z. Favors, C. Mutlu et al., films, Chemical Communications, vol.12, issue.76, pp.11226-11229, 2014.
DOI : 10.1039/C4CC03911D

URL : https://hal.archives-ouvertes.fr/hal-01157778

Q. Qi, Y. Xu, B. Wang, Y. Yan, Z. Ren et al., Nanosheets, ACS Nano, vol.10, issue.2, pp.2903-2909, 2016.
DOI : 10.1021/acsnano.6b00001

X. Zhou, S. Zou, Z. Najmaei, Y. Liu, J. Shi et al., Intrinsic Structural Defects in Monolayer Molybdenum Disulfide, Nano Letters, vol.13, issue.6, pp.2615-2622, 2013.
DOI : 10.1021/nl4007479

C. L. Bikondoa, R. Pang, C. A. Ithnin, H. Muryn, G. Onishi et al., Direct visualization of defect-mediated dissociation of water on TiO2(110), Nature Materials, vol.68, issue.3, pp.189-192, 2006.
DOI : 10.1038/nmat1592

F. Dupont-paulovsky and . Carlap, Dissociation of nitrous oxide over zinc oxide samples with different excess zinc contents, Journal of Catalysis, vol.46, issue.3, pp.426-430, 1977.
DOI : 10.1016/0021-9517(77)90229-9

H. Güurel, V. O. Zçelik, and S. Ciraci, Dissociative Adsorption of Molecules on Graphene and Silicene, The Journal of Physical Chemistry C, vol.118, issue.47, pp.27574-27582, 2014.
DOI : 10.1021/jp509260c

Y. Qi, L. Wang, Y. Shen, and . Wu, by oxygen, Applied Physics Letters, vol.108, issue.6, p.63103, 2016.
DOI : 10.1021/nl4007479

M. Li, G. Huang, and . Cao, : a first-principles study, Phys. Chem. Chem. Phys., vol.109, issue.596, pp.15110-15117, 2016.
DOI : 10.1039/C6CP01362G

J. P. Sahoo, Y. Wang, T. Zhang, T. Shimada, and . Kitamura, by Antisite Defect and Strain, The Journal of Physical Chemistry C, vol.120, issue.26, pp.14113-14121, 2016.
DOI : 10.1021/acs.jpcc.6b03284

L. Yu, M. Wang, X. Li, T. Sun, Y. Hou et al., Molybdenum disulfide as a highly efficient adsorbent for non-polar gases, Phys. Chem. Chem. Phys., vol.117, issue.17, pp.11700-11704, 2015.
DOI : 10.1039/C5CP00161G

-. Cho, S. J. Kim, Y. Lee, J. Kim, W. Jung et al., Layers, ACS Nano, vol.9, issue.9, pp.9314-9321, 2015.
DOI : 10.1021/acsnano.5b04504

URL : https://hal.archives-ouvertes.fr/hal-00575299

Y. J. González, B. Dappe, and . Biel, Atomic Force Microscopy, The Journal of Physical Chemistry C, vol.120, issue.30, pp.17115-17126, 2016.
DOI : 10.1021/acs.jpcc.6b05998

. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry, vol.10, issue.15, pp.1787-1799, 2006.
DOI : 10.1002/jcc.20495

M. Tkatchenko and . Scheffler, Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data, Physical Review Letters, vol.102, issue.7, p.73005, 2009.
DOI : 10.1039/b600027d

URL : http://doi.org/10.1103/physrevlett.102.073005

E. Tang, G. Sanville, and . Henkelman, A grid-based Bader analysis algorithm without lattice bias, Journal of Physics: Condensed Matter, vol.21, issue.8, p.84204, 2009.
DOI : 10.1088/0953-8984/21/8/084204

URL : http://citeseerx.ist.psu.edu/viewdoc/summary?doi=

C. Sánchez-sánchez, P. González, J. Jelinek, P. L. Méndez, J. A. De-andres et al., (110)-(1 ?? 1) surface by DFT calculations, Nanotechnology, vol.21, issue.40, p.405702, 2010.
DOI : 10.1088/0957-4484/21/40/405702

X. Yuan, K. Zhu, Y. Lin, and . Zhao, Molecular dynamics simulations of the enhanced recovery of confined methane with carbon dioxide, Phys. Chem. Chem. Phys., vol.36, issue.47, pp.31887-31893, 2015.
DOI : 10.1039/C5CP06649B

S. Subrahmanyama, P. Kumara, U. Maitraa, A. Govindaraja, K. P. Hembramb et al., Chemical storage of hydrogen in few-layer graphene, Proceedings of the National Academy of Sciences, vol.68, issue.18, p.2674, 2011.
DOI : 10.1103/PhysRevLett.77.3865

D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, and I. Halow, The NBS Tables of Chemical Thermodynamic Properties: Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units, and the American Institute of Physics for the National Bureau of Standards, 1982.

Y. Yuan, L. Zhao, T. Li, and . Wang, Ab Initio Study of ZnO-Based Gas-Sensing Mechanisms: Surface Reconstruction and Charge Transfer, The Journal of Physical Chemistry C, vol.113, issue.15, pp.6107-6113, 2009.
DOI : 10.1021/jp810161j

P. Schweiger, G. Raybaud, H. Kresse, and . Toulhoat, Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study, Journal of Catalysis, vol.207, issue.1, pp.76-87, 2002.
DOI : 10.1006/jcat.2002.3508

P. Paul and E. Payen, Hydrodesulfurization Catalyst:?? DFT Study of the Mechanism, The Journal of Physical Chemistry B, vol.107, issue.17, pp.4057-4064, 2003.
DOI : 10.1021/jp027668f