Materials Chemistry Commons^™

Molecular Catalysts For Electrochemical Nitrogen Activation Toward Sustainable Ammonia Synthesis, Jin-Xiu Han, Hao Xue, Xian-Biao Fu

Journal of Electrochemistry

Homogeneous electrocatalytic nitrogen reduction reaction (NRR) provides a powerful framework to interrogate molecular nitrogen-fixation pathways under mild conditions. By tuning the metal center, ligand architecture, and reaction medium, these systems enable capturing key intermediates and delivering mechanistic insight at the molecular-level resolution. Nevertheless, advances remain constrained by highly reduced operating potentials, intense competition from the hydrogen evolution reaction (HER), limited durability in turnover, and inadequate long-term stability.

In this review, we take electron delivery to the molecular active site as the guiding principle for organizing homogeneous electrochemical N₂ activation and transformation. We classify reported systems into direct electron transfer …

Water-Driven Solid Electrolyte Interphase Governs Continuous-Flow Ammonia Electrosynthesis, Peng-Bo Liu, Sheng-Liang Zhai, Ji Huang, Zhong-Shuo Zhang, Jie Zeng, Shao-Feng Li

Journal of Electrochemistry

Flow-cell architectures have emerged as a powerful platform for continuous and stable lithium-mediated nitrogen reduction (Li-NRR), enabling ambient-condition electrochemical ammonia synthesis and offering a promising alternative to Haber-Bosch processes. However, Li-NRR is exceptionally sensitive to trace water, and even minor variations in water content can profoundly alter interfacial chemistry. Here, we systematically investigate how initial water concentration affects Li-NRR performance in a continuous-flow cell. Excess water drives the formation of a thick solid electrolyte interphase (SEI) layer, which may impede nitrogen access to metallic lithium and hinder lithium-ion transport. As a result, the ammonia Faradaic efficiency collapses from ~61% to …

Insertion Of Noble Metal Free Cathodic Catalyst Layer With Fe-N-C Catalyst For Boosted Performance Of Pemfc, Shi Zhou, Muhammad Tariq, Asif Nadeem Tabish, Muhammad Salman, Fan-Di Ning, Muhammad Rayyan Tayyab, Ran-Ran Peng, Meng-Geng Hao, Wen-Mu Li, Xiao-Chun Zhou

Journal of Electrochemistry

Economical Fe-N-C catalysts are considered as promising alternatives to platinum group metal catalysts for proton exchange membrane fuel cells (PEMFCs). Despite exhibiting robust activity on rotating disk electrodes, their performance within membrane electrode assemblies often experiences limitations, such as decreased O₂ diffusion, high H₂O₂ formation, low proton conduction, and a lower electron transfer number. In this study, key factors, including proton transport, electron conduction, and gas diffusion within air-breathing PEMFCs, have been investigated by adjusting cathode catalyst layer (CCL) compositions. From the experimental results, the optimal peak power density was obtained when the loading of Fe-N-C …

Techno-Enviro-Economic Analysis Of Precipitated Calcium Carbonate Production From Carbon Dioxide In Cement Industry Flue Gas And Calcium Hydroxide, Natalia Debora Panggabean, Widodo Wahyu Purwanto

Journal of Materials Exploration and Findings

CCUS is a technological solution to reduce emissions from the cement industry, which is the second largest CO2-intensive industry. This study aims to analyze technical, economic, and environmental performance of Precipitated Calcium Carbonate (PCC) synthesis in cement industry flue gas. The process simulation includes the CO2 capture system from cement plant, CO2 captured used as feedstock for PCC synthesis process through its reaction with calcium hydroxide. The simulation was carried out using ASPEN Plus software. Technical analysis was performed to determine the CO2 capture efficiency and PCC synthesis efficiency. Economic analysis was conducted to calculate CO2 capture cost and production …

Feasibility Analysis Of Thermal Oxidizer To Determine Remaining Life Using Fitness- For-Service Level 3 Method, Yudhi Yudistirawan, Donanta Dhaneswara, Wahyuaji Narottama Putra, Gama Widyaputra, Dewi Kurnia Suci, Agung Putra Mahardhika

Journal of Materials Exploration and Findings

An aged thermal oxidizer (TOX) in the oil and gas industry necessitates a comprehensive evaluation to ensure its continued safe operation. This study presents a Remaining Life Assessment (RLA) and a Fitness for Service (FFS) evaluation for the four main components of the TOX, in accordance with API 510, API 579/ASME FFS-1, and ASME BPVC Section VIII Div-1 standards. The investigation includes the determination of maximum stress and maximum temperature required to assess the operational viability of the reactor. The four components are radiant, convection, transition, and stack sections—were modeled using the finite element method (FEM). Following the geometric modeling, …

Assessing Passenger Electric Vehicle Growth Strategies And Their Impacts On Electricity Demand Load And Co2 Emissions In Aceh Province To Achieve Net Zero Emission Target By 2060, Taufik Hidayat, Widodo Wahyu Purwanto

Journal of Materials Exploration and Findings

The electrification of the transport sector is a crucial pathway for achieving Indonesia’s Net Zero Emissions (NZE) target by 2060. This study assesses the potential impact of passenger electric vehicle (EV) penetration on electricity demand and CO2 emissions in Aceh Province through a scenario-based modelling approach. Two policy-aligned scenarios are assessed: a low-penetration (LP) scenario and a high-penetration (HP) scenario. Using the Gompertz model and the ASIF framework, total CO2 emissions were projected from 2020 to 2060. Results show that although higher EV penetration reduces direct emissions from internal combustion engine (ICE) vehicles, total CO2 emissions increase more significantly under …

Czts Nanoparticles As Cost Efficient Catalysts For Producing Green Hydrogen, Aidan Hau

Undergraduate Research Symposium (2026- )

Hydrogen gas is produced to be used as feedstock, fertilizer, and fuel. Traditional hydrogen production produces “gray hydrogen” in a process that uses and releases fossil fuels into the atmosphere. One way to produce “green” hydrogen is with renewable energy technologies that produce hydrogen gas using electrolysis without emitting fossil fuels. In electrolysis, the hydrogen atoms bonded to oxygen in a water molecule are split to produce hydrogen. A typical catalyst for this process would be a precious metal like palladium, which can be costly. In order to make green hydrogen production more affordable, an alternative catalyst composed of CZTS …

Understanding The Binding Of Nickel(Ii) Bromide To A Zirconium Metal-Organic Cage For Heterogeneous Catalysis, Luci Green

Caroliniana Undergraduate Research Journal

Heterogeneous catalysts offer inherent advantages in improving the sustainability of industrial chemical processes. Their high ease of separation and recyclability has the potential to reduce the cost, waste, and energy consumption of processes that currently rely on homogeneous catalysts. Metal–organic cages (MOCs) are an attractive material for heterogeneous catalysis due to their discrete and highly tunable structures, which can be functionalized by binding these complexes with catalytically active metals. The specific objective of this study is to provide preliminary insight into the binding of nickel(II) bromide (NiBr₂) to zirconium MOCs, which was done by studying the binding of …

Synthesis And Hydrothermal Evaluation Of Poly(Styrene Phosphonate) For Conformance Control In Geothermal Reservoirs, Sara Mccauley

Miners Solving for Tomorrow Research Conference

As atmospheric carbon dioxide levels continue to rise, geothermal energy has emerged as a promising energy alternative to fossil fuels. A barrier to widespread implementation and energy production efficiency is macro-heterogeneity of the rock matrix. Cracks, void spaces, and flow conduits divert fluid flow away from unswept portions of the geothermal reservoir and can cause cooling of the reservoir. Flow heterogeneity has been treated in oil reservoirs by injecting hydrogel particles that travel preferentially to ultra-high permeability zones and selectively block fluid flow in these regions. We are applying polymer hydrogels that withstand hydrothermal conditions of 225 up to 275°C …

Transition Metal Chalcogenide As Multifunctional Biosenser To Detect Neurochemicals, Amitav Sen

Miners Solving for Tomorrow Research Conference

The development of highly sensitive real-time sensing platforms for selectively detecting dopamine (DA) and norepinephrine (NE) is of significant clinical importance since these are closely associated with several neurodegenerative disorders. Herein, we report copper telluride (Cu₂Te) nanostructure as a bifunctional electrocatalyst for the simultaneous detection of dopamine and norepinephrine. Cu₂Te exhibits excellent electrocatalytic activity toward both DA and NE oxidation, as demonstrated by detailed electrochemical measurements. High sensitivities of 24 and 40 µA cm⁻² µM⁻¹ for DA and NE, respectively, were obtained with a wide linear detection range of 10–200 nM and low limit of detection (LOD), 31 nM for …

Asphalt Pavement Rejuvenation Investigated By Nuclear Magnetic Resonance Relaxometry, Catherine Skaggs

Miners Solving for Tomorrow Research Conference

Asphalt is a relatively inexpensive material commonly used for road pavements; however, asphalt ages from exposure to oxygen and UV radiation, leading to loss of elasticity, which leads to cracks and potholes. To slow or reverse asphalt aging, pavement preservation treatments are in use. It’s unclear whether these treatments truly rejuvenate the pavement structure or merely offer a short-term benefit. Nuclear Magnetic Resonance (NMR) relaxometry is an analytical technique that uses the recovery of excited nuclear magnetization as a parameter to gain insights into molecular environments. Recovery-time distributions gathered from asphalt materials show differences between regular and rejuvenated asphalt samples, …

Co-Ordination Driven Heteroleptic Self-Assembly Of Naphthalene Diimide And Aromatic Dicarboxylate, Rosanna Jees, Kennedy Kuchta, Joshua Do, Erendra Manandhar

Posters - 2026

Co-ordination driven self-assembly is a powerful tool to construct supramolecular co-ordination complexes (SCCs) with predictable and well-defined molecular structures. Fujita, Stang, Newkome, & others have developed novel methodology to synthesize 2D & 3D Metallo-supramolecular structures, such as triangles, cubes, and octahedrons. These have potential applications for optical materials, sensing, catalysis, light harvesting & emissions due to the structures’ well-defined cavity and easy functionalization at the periphery position of ligands.1–4 SCCs with various functional groups, fluorophores, and chromophores, like crown ethers, carbazoles, fullerenes, and dendrimers, have been reported through self-assembly, yet naphthalene-diimide (NDI)-based macrocycles and cages are limited. This project focuses …

Anthrone-Based Dummy Molecularly Imprinted Polymer For The Selective Detection Of Fluorene And Phenanthrene In Simulated River Water, Aria Pinandita, Nurrahmi Handayani, Muhammad Iqbal, Untung Triadhi, Rusnadi Rusnadi, Samitha Dewi Djajanti, Muhammad Bachri Amran, Muhammad Ali Zulfikar

Makara Journal of Science

A dummy-template molecularly imprinted polymer (DMIP) was synthesized via precipitation polymerization using anthrone as a template analog for the selective analysis of low-molecular-weight polycyclic aromatic hydrocarbons (PAHs), specifically fluorene and phenanthrene. Styrene, benzoyl peroxide, and ethylene glycol dimethacrylate were employed as the functional monomer, radical initiator, and crosslinking agent, respectively. The synthesized polymers were characterized by Fourier-transform infrared spectroscopy, scanning electron microscopy, and particle size analysis. The imprinting factors were 1.16 and 1.09 for fluorene and phenanthrene, respectively, indicating enhanced affinity of the imprinted sites. High-performance liquid chromatography analysis following DMIP-based solid-phase extraction yielded recoveries of 91.49% ± 3.87% for …

A Ferrocene-Modified Carbon Electrode Prepared From Coconut Shell Char For Cu(Ii) Detection In Water, Nabila Putri Aulia, Fitria Rahmawati, Abu Masykur, Eddy Heraldy

Makara Journal of Science

A ferrocene (Fc)-modified carbon electrode was prepared from coconut shell char (CSC), which was activated with NaOH to produce an activated coconut shell carbon (Ac-CSC). The carbon electrode was designed as a printed-carbon electrode consisting of working, counter and reference electrodes in a single piece, called a screen-printed carbon electrode, or SPCE. An Fc solution was applied to the working electrode part at 10%, 20% and 30% mass of the SPCE, producing an SPCE-Fc as an electrochemical sensor for Copper ions Cu(II) detection. The prepared activated carbon was analysed by XRD, FTIR, SEM/EDX, surface area analysis and impedance measurement to …

Axial Sulfur-Coordination Engineering Boosting Fe–N–C Catalysts For High-Performance Proton Exchange Membrane Fuel Cells, Lin Lin, Xiu-Xuan Hou, Zhe-Chen Fan, Yi-Xuan Yin, Wei-Yi Zhao, Kai Wei, Yu-Die Zhou, Li-Na Hou, Ying Wang, Hao Wan, Jun-Jie Ge

Journal of Electrochemistry

Fe-N-C catalysts have long suffered from kinetically sluggish oxygen reduction reaction (ORR) due to excessive adsorption strength toward oxygen intermediates and low site utilization. Heteroatom doping effectively accelerates ORR reaction kinetics through electronic structure modulation of metal sites for optimal intermediate adsorption, while chemical vapor deposition (CVD) enhances the turnover frequency (TOF) of active sites. Herein, we developed an FeSNC catalyst featuring abundant FeS₁N₄ sites via a dual-precursor CVD strategy. Experimental and theoretical analyses revealed that S incorporation disrupts the symmetric coordination of active sites, which optimizes OH* adsorption energies from 0.212 eV to 1.194 eV. Moreover, …

Deciphering The Role Of Binder Reaction Exothermicity In Thermal Runaway Of Lithium-Ion Cells, Wen Wen, Jing-Hong Zhou, Hao-Tian Lu, Xing-Gui Zhou

Journal of Electrochemistry

Thermal safety associated with lithium-ion cells as power sources remains a critical industry concern. A comprehensive understanding of how internal exothermic side reactions contribute to temperature rise is fundamental for accurately analyzing thermal runaway processes and predicting the thermal safety of lithium-ion cells. While various side-reactions, such as decomposition of solid electrolyte interphase layer, reaction between anode materials and electrolyte, reaction between cathode materials and electrolyte, and electrolyte decomposition, have been identified as heat generation sources in previous studies, the quantification of these reactions remains insufficiently standardized. Particularly, the impact of heat generation from binder decomposition (most commonly polyvinylidene difluoride) …

Entropy Of Metal/Solution Interfaces: Thermodynamic Framework, Theoretical Models, And Roles Of Interfacial Water, Zeng-Ming Zhang, Zi-Xi Liang, Jun Huang

Journal of Electrochemistry

Entropy is a basic thermodynamic property of the electrical double layer (EDL) at metal/solution interfaces, yet, its definition, measurement, and theoretical treatment are dispersed in the literature, and, in some cases, ambiguous. In this paper, we revisit the thermodynamic theory of EDL, from which two variants of entropy, excess entropy and formation entropy, are obtained and compared. In terms of the formation entropy, two calculation routes are validated in the context of a primitive EDL model, namely, the Gouy-Chapman (GC) model. After clarifying the concepts and calculation routes, we investigate interfacial water effects on the EDL entropy, using a refined …

Extension Of The Local Vibrational Mode Theory To Periodic Systems, Filippo Bodo

Chemistry Theses and Dissertations

Over the years, vibrational spectroscopy was used to gain a deeper understanding of the electronic structure and the chemical bond in both molecular and periodic systems. In this framework, the Local Vibrational Mode Theory (LVMT), as first introduced by Konkoli and Cremer in 1998, provides a unique tool to quantify the strength of a chemical bond, and better interpret the molecular vibrational spectra, thanks to the adiabatic force constants ($k^a$) and the composition of normal modes (CNM). While LVMT was originally developed for molecular systems, its application to periodic solids has remained limited. This thesis presents a complete and systematic …

Physical And Chemical Study Of Interaction In The Urea–Valine System For The Creation Of Modified Liquid Nitrogen Fertilizers, Suvonkul Erkhanovich Nurmonov, Saydullo Khamidovich Azimov

Chemical Technology, Control and Management

This study reports the results of a comprehensive physicochemical investigation of the urea–L-valine binary system, conducted to validate its potential as a modified base for liquid nitrogen fertilizers.

By utilizing the methods of isomolar series, visual-polythermal analysis, X-ray phase (XRD) and single-crystal X-ray diffraction (SC-XRD), synchronous thermal analysis (TGA/DTA), and FT-IR spectroscopy, it was determined that the interaction between components in both aqueous solutions and the solid phase results in the formation of molecular associates stabilized by hydrogen bonds, without the formation of new stoichiometric compounds.

The concentration and temperature limits of the system's stability were defined, revealing a reduction …

Intramolecular Nonbonding Interactions And Geared Phenyl Twisting In Para-Disubstituted 1,4-Diphenylazines: Electron Correlation Effects On Molecular Conformations And Enantiomerization, Kaidi Yang, Harmeet Bhoday, Rainer Glaser

Chemistry Faculty Research & Creative Works

The results are reported of potential energy surface (PES) analyses of six symmetrical azines Y_p − Ph − RC=N − N=CR − Ph − Y_p, namely, the benzaldehyde azines 1H, 2H, and 8H with R = H and the acetophenone azines 1M, 2M, and 8M with R = Me. The Y substituents Cl (1), Br (2), and Me (8) were studied because sets of polymorphs I (C2-symmetry, azine twist τ ≈ 135 ± 10°, disrotatory phenyl twists ϕi ≠ 0°) and II (Ci-symmetry, τ = 180°, conrotatory ϕi ≠ 0°) were crystallized for these three azines. The …