Green Urea Production via Electrocatalytic C-N Coupling

Electrocatalytic CO2 reduction (CO2RR) technology has emerged as a highly promising strategy to address the pressing environmental and energy challenges posed by the excessive emissions of carbon dioxide (CO2). As a key approach to mitigating climate change, CO2RR offers a pathway to convert CO2, a major greenhouse gas, into valuable chemicals and fuels, thereby helping reduce atmospheric CO2 levels while simultaneously generating products that can be integrated into existing energy and chemical supply chains. To further enhance the versatility and impact of this technology, coupling CO2 reduction with the reduction of nitrogen-containing (N) pollutants from wastewater presents a unique and innovative approach. Nitrogen-based pollutants, such as nitrates (NO3⁻), are pervasive in industrial and agricultural wastewater, contributing to water pollution and eutrophication of ecosystems. I propose to combine simultaneous reduction of CO2 and NO3⁻ via C-N coupling to enable the synthesis of higher-value compounds, such as urea, a crucial fertilizer widely used in modern agriculture. If successful, the proposed approach will bypass the highly carbon- and energy-intensive Haber-Bosch process, which accounts for nearly 2% of global energy consumption and releases over 1 gigaton of CO2 each year. This goal of this project is to develop new strategies for co-designing catalyst surfaces and electrolyte environments to promote the coupling of C- and N- intermediates while suppressing side reactions, such as hydrogen evolution (HER) or over-reduction of nitrate to ammonia (NO3RR). 

Under the guidance of a graduate student mentor, the undergraduate researcher will conduct density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations to investigate the structure-activity relationships and identify the most promising bimetallic catalysts that have recently been shown great potential for facilitating the conversion of C- and N- containing intermediates. 

Describe how your background, skills, and research interests align with this opportunity. How would you contribute to the success of this project and the broader goal of sustainability?

Name of research group, project, or lab
Computational Chemistry & Materials Lab (ccML)
Why participate in this opportunity?

This project combines advanced simulation techniques with the development of sustainable technologies, providing a unique opportunity to contribute to meaningful, real-world solutions. Participation in this project could open doors to advanced research opportunities, graduate programs, or careers in fields like computational chemistry and materials science.

Representative publication or further information
Logistics Information:
Subject Category
Chemical Engineering
Student ranks applicable
Freshman
Sophomore
Junior
Senior
Student qualifications

An academic background in Chemical Engineering, Chemistry, Materials Science, Physics, Computer Engineering, or a closely related field is required. Enthusiasm for developing new skills in computational modeling of chemical reactions is essential. 

Time commitment
8-10 h/wk
Position Types and Compensation
Research - Ind. Study Credit
Research - Volunteer
Number of openings
2
Techniques learned

This project is fully computational. Students can expect to gain experience with the following methods: 1) density functional theory (DFT), 2) ab initio molecular dynamics (AIMD), 3) enhanced sampling techniques (metadynamics, slow-growth approach). Simulations will be conducted on high-performance computing (HPC) resources using the VASP software. Additionally, students will learn data analysis and visualization techniques, using tools like VMD and OVITO to interpret simulation results.

Project start
Spring 2025, Summer 2025, Fall 2025
Contact Information:
Mentors
azagalskaya@umass.edu
Principal Investigator
dahire@umass.edu
Graduate Student
Name of project director or principal investigator
Alexandra Zagalskaya
Email address of project director or principal investigator
azagalskaya@umass.edu
2 sp. | 13 appl.
Hours
8-10 h/wk
Project categories
Chemical Engineering