Abstracts Book - IMRC 2018

• SD1-P020
IMPROVED UNDERSTANDING OF THE ADSORPTION OF
AROMATIC MOLECULES FROM RECENT meta-GGAs
Santosh Adhikari 1 , Bimal Neupane 1 , Adrienn Ruzsinszky 1
1 Temple University, Department of Physics, United States.
The strong rules and regulations against environmental pollution demand a
reduction in the release of poisonous products petroleum. Therefore there is a
strong need to remove sulphur compounds crude petroleum. Since thiophene
is the smallest aromatic sulphur-containing compound, it is a natural choice as
a test case for simulations. Previous density functional theory studies have been
proven a useful tool to describe the first step toward C-S bond breaking in the
hydrodesulphurization (HDS) process at metal surfaces or at different edges of
MoS2. [1] Earlier computations were done with the PW91 GGA. Recent and
improved meta-GGAs can consider some intermediate-ranged van der Waals
interactions (vdW). We are developing a better understanding of this process
using two functionals, SCAN and SCAN+rVV10. The latter method captures longranged
vdW interactions as well. In the present study we are investigating the
adsorption of thiophene on transition metals, namely silver and gold on
surfaces (100), (110), and (111). Our target is to find the stable site of adsorption.
In parallel, we are also gaining an insight into the performance of various
approximations regarding the interplay between vdW interaction and selfinteraction
error and also aiming to compare how vdW interactions are
incorporated by different functionals.
[1] P. G. Moses et al., J. of Catal. 248, 188 (2007).
Acknowledgment:
Acknowledgment is made to the donors of the American Chemical Society
Petroleum Research Fund for support of this research.
Keywords: Hydrodesulfurization, Adsorption, Thiophene
Presenting authors email: tuf60388@temple.edu