Principal Research Interests
Our goal is to develop a molecular level understanding of some of the chemistry that occurs on
surfaces. We do this by exploring, theoretically, a number of reactions that are important in catalysis and other surface processes. We use electronic structure methods to compute the molecule-surface interactions, exploring transition states and reaction paths. Both quantum and classical mechanics are then used to examine the reaction dynamics.
A first step in many important catalyzed reactions is dissociative adsorption, where a molecule breaks a bond as it collides with and adsorbs onto a surface. We have studied the dynamics of the dissociative adsorption of H2, N2 and CH4 on a variety of metal surfaces, and plan to examine similar reactions for CO, CO2 and H2O. We are interested in understanding how reactivity varies as a function of the translational, rotational and vibrational energy of the molecule, the surface temperature, and the details of the molecule-metal interaction. In a similar fashion we have examined Eley-Rideal reactions, where particles incident from the gas-phase can react with species already adsobed onto a surface. We have found that the incident particles often trap onto the surface, forming highly mobile and reactive “hot” precursors. We have also explored the details of how molecules stick onto surfaces, and how H atoms migrate through the bulk of metals.
Our work often involves the development of new methodologies. For example, we have devised and implemented several techniques for evolving the molecular wavefunction in time, allowing us to follow the evolution of a surface reaction quantum mechanically. Much effort has also been spent developing methods for coupling the reacting molecules with the thermal vibrations of the metal lattice, allowing us to study how the temperature of the metal effects reactivity.
|
| Representative Publications
S. Nave and B. Jackson, “Methane Dissociation on Ni(111): The Effects of Lattice Motion and Relaxation on Reactivity,” J. Chem. Phys. 127, 224702, 1-11 (2007).
S. Nave and B. Jackson, “Methane Dissociation on Ni(111): The Role of Lattice Reconstruction,” Phys. Rev. Lett. 98, 173003, 1-4 (2007).
Z. Medina and B. Jackson, “Reduced Density Matrix Quantum Approach for Particle Trapping and Sticking on Corrugated Moving Surfaces,” J. Chem. Phys. 125, 224703, 1-11 (2006)
J. Kerwin, X. Sha and B. Jackson, “Classical Studies of H Atom Trapping on a Graphite Surface,” J. Phys. Chem. B 110, 18811-18817 (2006).
J. Quattrucci and
B. Jackson, "Quasi-classical
study of Eley-Rideal and Hot Atom reactions of H atoms
with Cl adsorbed on a Au(111) surface, J. Chem. Phys. 122,
074705, 1-13 (2005).
X. Sha, B. Jackson, D. Lemoine and B.
Lepetit,"Quantum
studies of H Atom Trapping on a graphite surface," J.
Chem. Phys. 122, 014709, 1-8 (2005).
X. Sha and B. Jackson,"The Location of Adsorbed Hydrogen
in Graphite Nanostructures," J. Am. Chem. Soc. 126,
13095-13099 (2004).
B. Jackson, "Eley-Rideal and hot atom reactions between
H atoms on metal and graphite surfaces," in "The
Chemical Physics of Solid Surfaces," vol. 11, D. P.
Woodruff, ed., pp 51-77, Elsevier Science B. V. (2003)
J. Quattrucci, B. Jackson, and D. Lemoine "Eley-Rideal
reactions of H atoms with Cl adsorbed on Au(111): Quantum
and quasiclassical studies, J. Chem. Phys. 118, 2357-2366
(2003).
D. Lemoine, J. Quattrucci, and B. Jackson, "Efficient
Eley-Rideal reactions of H atoms with single Cl adsorbates
on Au(111), Phys. Rev. Lett. 89, 268302-1-4 (2002).
Th. Zecho, A. Güttler, X. Sha, D. Lemoine, B. Jackson,
and J. Küppers, Abstraction of D chemisorbed on graphite
(0001) with gaseous H atoms," Chem. Phys. Lett. 366,
188-195 (2002).
Th. Zecho, A. Güttler, X. Sha, B. Jackson, and J. Küppers,
Adsorption of Hydrogen and Deuterium atoms on the (0001)
graphite surface," J. Chem. Phys. 117, 8486-8492 (2002).
Z. S. Wang, G. Darling, B. Jackson and
S. Holloway,"Test
of approximations to surface motion in gas-surface dynamics:
linear vs quadratic coupling for Ts = 0," J. Phys. Chem.
B 106, 8422-8428 (2002).
Z. B. Guvenc, X. Sha and B. Jackson, "The effects of
lattice motion on Eley-Rideal and hot atom reactions: Quasiclassical
studies of Hydrogen recombination on Ni(100)," J. Phys.
Chem. B 106, 8342-8348 (2002).
X. Sha and B. Jackson,"Ab initio and transition state
theory studies of the energetics of H atom resurfacing on
Ni(111)," Chem. Phys. Lett. 357, 389-396 (2002).
X. Sha, B. Jackson and D. Lemoine,"Quantum studies
of Eley-Rideal reactions between H atoms on a graphite surface," J.
Chem. Phys. 116, 7158-7169 (2002).
B. Jackson, X. Sha and Z. B. Guvenc, "Kinetic model
for Eley-Rideal and hot atom reactions between H atoms on
metal surfaces," J. Chem. Phys. 116, 2599-2608 (2002).
X. Sha and B. Jackson,"First-principles study of the structural
and energetic properties of H atoms on a graphite (0001) surface," Surf.
Sci. 496, 318-330 (2002).
|
