Engineered changes in the chemical composition of a two dimensional (2D) nanomaterial called MXenes could increase the likelihood that they possess unique and valuable properties. The chemical formula of a MXene is M_(n+1)X_nT_x, where M is an early transition metal, X is a carbon or nitrogen, and T represents a surface termination group. A new family of MXenes called ordered double transition metal (DTM) MXenes has surfaced, where a separate transition metal can be doped into the material, creating an entirely new category of MXenes with the chemical formula (M'_2M'')X_2T_x. Herein, density functional theory (DFT) is used to theoretically predict electronic properties of molybdenum-based DTM MXenes. DFT was used to systematically calculate and plot the electronic band structure, density of states (DOS), equilibrium lattice constant, work function, and d-band center of Mo_2M’’C_2T_2 and Mo_2M’’_2C_3T_2 DTM MXenes with M’’ = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W and T = F, Cl, Br, I, O, S, Se, Te, Bare. Although no molybdenum-based DTM MXenes exhibited distinctive semiconducting features, the electronic band structure and DOS of 198 MXenes were calculated and plotted. Additionally, it was determined that the equilibrium lattice constant would generally increase going down a period for surface terminations. Increasing the period for surface terminations resulted in a general decrease in work function for both Mo_3 and Mo_4 DTM MXenes. Lastly, increasing the group for transition metals would generally result in a decrease in d-band center for both Mo_3 and Mo_4 DTM MXenes.

• This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.

Creator

• Traverso, Benjamin

Subject

• Energy
• Innovation
• Environment
• Sustainability
• Computing

Publisher

• Worcester Polytechnic Institute

Identifier

• E-project-042524-142118
• 121755

Keyword

• Surface Chemistry
• Chemical Engineering
• MXenes
• Material Science Engineering
• Nanomaterials
• Density Functional Theory

Advisor

• Deskins, N Aaron

Year

• 2024

UN Sustainable Development Goals

• 7 - Affordable and Clean Energy
• 9 - Industry, Innovation and Infrastructure
• 11 - Sustainable Cities and Communities
• 13 - Climate Action
• 15 - Life On Land

Date created

• 2024-04-25

Resource type

• Major Qualifying Project

Major

• Chemical Engineering

Source

• E-project-042524-142118

Rights statement

• In Copyright