Engineering Commons^™

Computational Studies Of Structure–Function Relationships Of Supported And Unsupported Metal Nanoclusters, Hongbo Shi

Doctoral Dissertations

Fuel cells have been demonstrated to be promising power generation devices to address the current global energy and environmental challenges. One of the many barriers to commercialization is the cost of precious catalysts needed to achieve sufficient power output. Platinum-based materials play an important role as electrocatalysts in energy conversion technologies. In order to improve catalytic efficiency and facilitate rational design and development of new catalysts, structure–function relationships that underpin catalytic activity must be understood at a fundamental level. First, we present a systematic analysis of CO adsorption on Pt nanoclusters in the 0.2-1.5 nm size range with the aim …

Cobalt-Doped Ceria/Reduced Graphene Oxide Nanocomposite As An Efficient Oxygen Reduction Reaction Catalyst And Supercapacitor Material, Shaikh Parwaiz, Kousik Bhunia, Ashok Kumar Das, Mohammad Mansoob Khan Dr, Debabrata Pradhan

Dr. Mohammad Mansoob Khan

Optimization And Control Of Production Of Graphene, Atharva Hans, Nimish M. Awalgaonkar, Majed Alrefae, Ilias Bilionis, Timothy S. Fisher

The Summer Undergraduate Research Fellowship (SURF) Symposium

Graphene is a 2-dimensional element of high practical importance. Despite its exceptional properties, graphene’s real applications in industrial or commercial products have been limited. There are many methods to produce graphene, but none has been successful in commercializing its production. Roll-to-roll plasma chemical vapor deposition (CVD) is used to manufacture graphene at large scale. In this research, we present a Bayesian linear regression model to predict the roll-to-roll plasma system’s electrode voltage and current; given a particular set of inputs. The inputs of the plasma system are power, pressure and concentration of gases; hydrogen, methane, oxygen, nitrogen and argon. This …

Surface Energy In Bond-Counting Models On Bravais And Non-Bravais Lattices, Tim Ryan Krumwiede

Doctoral Dissertations

Continuum models in computational material science require the choice of a surface energy function, based on properties of the material of interest. This work shows how to use atomistic bond-counting models and crystal geometry to inform this choice. We will examine some of the difficulties that arise in the comparison between these models due to differing types of truncation. New crystal geometry methods are required when considering materials with non-Bravais lattice structure, resulting in a multi-valued surface energy. These methods will then be presented in the context of the two-dimensional material graphene in a way that correctly predicts its equilibrium …

Flexible Polycaprolactone (Pcl) Supercapacitor Based On Reduced Graphene Oxide (Rgo)/Single-Wall Carbon Nanotubes (Swnts) Composite Electrodes, Hyeon Taek Jeong, Yong-Ryeol Kim, Byung Chul Kim

Australian Institute for Innovative Materials - Papers

The reduced graphene oxide (rGO)/single-wall carbon nanotubes (SWNTs) composites are coated onto the polycaprolactone (PCL) substrate via spray coating technique to prepare a flexible supercapacitor. The electrochemical properties of the flexible PCL supercapacitor as a function of bending cycles and angles are evaluated using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS) and galvanostatic charge/discharge tests. The EIS and charge/discharge curves of the flexible PCL supercapacitor exhibit capacitive behavior even after prolonged bending cycles up to 500. The highest capacitance value of the unbent PCL supercapacitor is 52.5 F g-1 which retained 65% after 500 bending with 6000th galvanostatic charge/discharge cycles.

Dft Study Of Adsorption Of Trimetallic Endohedral Fullerenes On Graphene, Nakul Nitin Karle

Open Access Theses & Dissertations

A density functional theory (DFT) study on the geometric and electronic structure of C60 and Sc3N@C80 along with their adsorption on pristine single layer graphene (SLG) is presented. C60 is found to adsorb in two nearly degenerate configurations: (i) with a pentagon facing the SLG, which is the most stable one, and (ii) with a hexagon facing the SLG in a face-to-face perfect alignment, rarely common in Ï?â??Ï? interactions, 0.06 eV higher in energy. The calculated binding energy of 0.76 eV, which includes dispersion effects, is in good agreement with previous theoretical and experimental reports. On the contrary, Sc3N@C80 adsorption …