Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session B61: Energy Research -- GeneralLive
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Sponsoring Units: GERA Chair: Marina Leite |
Monday, March 15, 2021 11:30AM - 11:42AM Live |
B61.00001: Assessment of Grain Boundary Compositional Effects in Concentrated Ceramic Oxides Tara Boland, Peter Rez, Peter Crozier crozier@asu.edu, Arunima Singh Ceramic oxides are used for a wide variety of technologically relevant applications from gas sensing systems to catalysis. For device applications such as novel resistive switching devices or oxygen sensors. Applications such as these typically rely upon the ability of oxides to conduct ions efficiently through the lattice. Recent nanoscale compositional characterization of the grain boundary composition has shown different nominal concentrations of solutes could result in orders of magnitude increase in grain boundary ionic conductivity relative to the undoped samples. Our work investigates the impact that concentrated solutes, located at the grain boundary, play in modulating the grain boundary properties. Computational modeling is employed using density functional theory. This study further develops our understanding of high solute grain boundary composition enabling the development of methods such as selective doping to improve macroscopic ionic conductivity for both the grain and grain boundary. |
Monday, March 15, 2021 11:42AM - 11:54AM Live |
B61.00002: Mössbauer Analysis of S-Doped Nickel Nitroprusside for Oxygen Evolution Reaction Jacqueline Escolastico, Nathan Girard, Cali Antolini, Melissa Smith, Benjamin Young, Dugan Hayes Nitroprussides, salts containing pentacyanonitrosylferrate(II) anions and cations with alkali and transition metals, have been useful for myriad purposes. Recently, they have continued to attract interest for the role their porosities could play in small molecule storage and gas sensing, the ability to tune spin-coupling via metal to ligand charge transfer, and in the oxygen evolution reaction (OER). Specifically, nickel nitroprusside is an effective OER catalyst and its performance is improved by sulfur doping. It has been proposed that the doping causes an isothiocyanate substitution for one of the cyanide ligands in the nitroprusside molecule. We present Mössbauer spectra of the undoped nickel nitroprusside sample and samples with increasing S doping in pursuit of understanding the mechanism responsible for the increased performance of the S-doped samples in OER. Mössbauer data exhibit two distinct modifications to the undoped spectra as doping proceeds through superstoichiometric S dose, consistent with the creation of more than one novel iron site. |
Monday, March 15, 2021 11:54AM - 12:06PM Live |
B61.00003: Theoretical Study of MoS2 Defects and Dopants for Hydrogen Evolution Reaction Maria Minotaki, Georgios Kopidakis Hydrogen is one of the predominant, clean and renewable alternatives to fossil fuels. Efficient and sustainable hydrogen production is key to its widespread use as an energy carrier in the near future. Molybdenum disulfide (MoS2) is an earth-abundant, low cost, layered material with a variety of interesting properties, which depend on its dimensionality and structure. Density Functional Theory (DFT) calculations were performed to examine the hydrogen adsorption ability of MoS2 basal plane when modified by defects and dopants. Introduction of a sulfur vacancy in combination with a nearby Mo-atom substitution by a transition metal enhances basal plane activity. Parameters such as hydrogen adsorption free energy (ΔGH), adsorption sites, hydrogen coverage, desorption mechanisms and stability are examined. Our findings suggest that the combination of a single Ni atom dopant and a sulfur vacancy formation in the MoS2 basal plane has the maximum performance compared to several other metal dopants. The examination of other transition metal doped configurations sets the guidelines for designing efficient and stable MoS2-based catalysts for HER. |
Monday, March 15, 2021 12:06PM - 12:18PM Live |
B61.00004: Quasi-elastic Neutron Scattering Measurement of Linker and Adsorbed Hydrogen Motion in a Graphene Oxide Framework Matthew Connolly, Zachary Buck, Joseph C Schaeperkoetter, Andrew Gillespie, Haskell Taub, Helmut Kaiser Graphene Oxide Frameworks (GOFs) are tunable adsorbent materials composed of graphene oxide layers separated by linker molecules. Recently, neutron diffraction results showed an adsorption-induced increase in GOF layer separation[1]. The changes in the structure upon uptake of hydrogen are expected to impact the dynamics of adsorbed hydrogen. We present Quasi-Elastic Neutron Scattering (QENS) spectra from the GOF linker molecules. The QENS spectra from the linker molecules are fit to rotational motion models and utilized to elucidate the structure of the linkers in the system (layered vs. pillared). Additionally, QENS spectra from molecular hydrogen adsorbed in a graphene oxide framework (GOF) are presented. Two different rates of hydrogen motion were detected with diffusion coefficients separated by an order of magnitude; the fastest hydrogen likely residing in 1.0 to 5.0 nm pores (``macropores'') and the slowest hydrogen residing in pores less than 1.0 nm (``micropores''). The slow hydrogen in micropores increases in diffusion rate as a function of pressure, an effect which may be due to the adsorption-induced changes in the pore structure. Finally, we consider the interaction between rotating linker molecules and the adsorbed hydrogen. |
Monday, March 15, 2021 12:18PM - 12:30PM Live |
B61.00005: Designing of magnetic Mab phases for energy applications Chen Shen, Qiang Gao, Nuno Fortunato, Harish Singh, Ingo Opahle, Oliver Gutfleisch, Hongbin Zhang Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications. The thermodynamical, mechanical, and dynamical stabilities are systematically evaluated, resulting in 21 unreported compounds on the convex hull, and 434 materials being metastable considering convex hull tolerance to be 100 meV/atom. Analysis based on the Hume-Rothery rules revealed that the valence electron concentration and size factor difference are of significant importance in determining the stability, with good correspondence with the local atomic bonding. We found 71 compounds with the absolute value of magneto-crystalline anisotropy energy above 1.0 MJ/m3 and 23 compounds with a uniaxial anisotropy greater than 0.4 MJ/m3, which are potential gap magnets. Based on the magnetic deformation proxy, 99 compounds were identified as potential materials with interesting magnetocaloric performance. |
Monday, March 15, 2021 12:30PM - 12:42PM Live |
B61.00006: Evaluation by mechatronic modeling of a piezoelectric harvesting system Souad TOUAIRI, Mustapha MABROUKI Optimize and reduce the electrical energy consumption of vehicles has increasingly attracted the attention of researchers in the energy harvesting domain. However, this article aims to analyze and model the suspension of an autonomous vehicle in order to harvest the ambient vertical vibrations transmitted by the road roughness to the driver body and convert this vibration energy to electric power using a new piezoelectric energy harvesters’ system, which allows us to obtain superior performance and sustainable. The proposed model of conversion has been continuously developed in the meantime and frequency domains. This model will be first of all studied by a mechatronic methodology which is the bond graph modeling for a vehicle suspension system comprising a vehicle body model, chassis suspension, and driver's seat suspension. The variation of the conductor mass and the road profile are also taken into account in the proposed model. |
Monday, March 15, 2021 12:42PM - 12:54PM Live |
B61.00007: Emergent energy conversion effects arising from symmetry engineering Mingmin Yang, Zheng-Dong Luo, Marin Alexe Energy transduction has been an intensively and extensively studied topic for decades, due to its fundamental interests and technological importance. Just like any other physical effects, symmetry plays an essential role in energy transduction. For instance, only noncentrosymmetric materials possess the piezoelectric effect that converts mechanical energy to electricity and vice versa; materials with polar symmetry show the pyroelectric effect that generates electricity once sensing a temperature variation. Here, we would like to introduce two emergent energy conversion effects induced by symmetry engineering, i.e. the interface piezoelectric effect and interface pyroelectric effect. The built-in electric field developed at the heterostructure interfaces, such as Schottky junctions, induces interface polar symmetry, giving rise to piezoelectric and pyroelectric effects, even though the component materials are centrosymmetric[1]. These new effects function in materials of any symmetry and, more importantly, they exhibit coefficients comparable and even larger than conventional bulk materials, demonstrating their potentials in technological applications. |
Monday, March 15, 2021 12:54PM - 1:06PM Live |
B61.00008: Current Status and Perspective of Hydrogen/Methane Storage In
Metal-Organic Frameworks (MOFs) Taner Yildirim Metal-organic frameworks (MOFs) are promising materials for onboard hydrogen and methane storage, thanks to their tunable pore size, pore-volume, and pore geometry. We will discuss the current status of H2/CH4 storage in MOFs, |
Monday, March 15, 2021 1:06PM - 1:18PM Live |
B61.00009: Structure of a single palladium nanoparticle and its dynamics during the hydride phase transformation Ana Suzana, Longlong Wu, Tadesse Assefa, Benjamin Williams, Ross Harder, Wonsuk Cha, Chun-Hong Kuo, Chia-Kuang Tsung, Ian Keith Robinson Palladium absorbs large volumetric quantities of hydrogen at room temperature and ambient pressure, making the Pd-H system promising for hydrogen storage. Here, we use Bragg coherent diffraction imaging to map the strain associated with defects in three dimensions before and during the hydride phase transformation of an individual octahedral palladium nanoparticle, synthesized by using the seed-mediated approach. The displacement distribution imaging unveils the location of the seed nanoparticle in the final nanocrystal. By comparing our experimental results with a finite-element model, we verify that the seed nanoparticle causes a characteristic displacement distribution of the larger nanocrystal. During the hydrogen exposure, the hydride phase is predominantly formed on one tip of the octahedra, where there is a high number of lower coordinated Pd atoms. Our experimental and theoretical results provide an unambiguous method for future structure optimization of seed-mediated nanoparticles growth and in the design of palladium-based hydrogen storage systems. |
Monday, March 15, 2021 1:18PM - 1:30PM Live |
B61.00010: Optimized fabrication of hybrid hBN/SiN nanoporous membranes for osmotic power generation Khadija Yazda, Xavier Capaldi, Yuning Zhang, Peter H Grutter, Walter Reisner Osmotic energy, the energy extracted by mixing two solutions with different salinities, has been receiving significant attention in the scientific community as a potential source of clean and renewable energy particularly promising for nano- and micro- power generators. A major impediment to exploiting osmotic energy is the poor efficiency of commercially available membranes for osmotic energy conversion. Nanoscale membranes with pores at or below 10 nm in diameter may provide sufficient power generation to make osmotic energy viable. Yet, currently no technology exists that can produce such membranes with sufficient control and scale. Here, leveraging our breakthrough tip-controlled local breakdown (TCLB) pore fabrication approach, we demonstrate high osmotic power density comparable to the density obtained with atomically thin 2D materials, yet with a scalable hybrid hBN/SiN membrane. In particular, the TCLB technique can produce pore arrays with a controlled spacing that yields optimum performance. Our work shows that the optimum membrane selectivity and overall power density is obtained with a pore spacing that balances the need for high pore density while maintaining a large extent of charged surface surrounding each pore. |
Monday, March 15, 2021 1:30PM - 1:42PM Live |
B61.00011: Thermodynamic factors determining the oxygen vacancy formation energies of oxide perovskites Robert Wexler, Sai Gautam Gopalakrishnan, Ellen B. Stechel, Emily A Carter Efficient and accurate methods for predicting oxygen vacancy formation (OVF) energies could significantly advance materials for solar thermochemical H2 production and solid oxide fuel cells. While current, mostly linear, models based on O 2p band centers and formation enthalpies are efficient enough for high-throughput screening, they are accurate only for a small subset of materials. Here, we introduce a linear model, based entirely on local thermodynamic features, that is efficient and accurate for a diverse set of ABO3 perovskites containing insulators and metals, six lattice systems, five A-site cations including the redox-active Ce, and the seven 3d transition metals from Ti to Co. First, we constructed a database of neutral OVF energies in these perovskites using state-of-the-art density functional theory with the strongly constrained and appropriately normed exchange-correlation functional and Hubbard U corrections. Then, we generated models, including as a feature our newly developed crystal bond dissociation energies, using genetic programming and regularized linear regression with mean absolute errors lower than 0.50 eV for stable systems. Unlike current methods in the literature, our best model provides an imminently intuitive physical picture for OVF. |
Monday, March 15, 2021 1:42PM - 1:54PM Live |
B61.00012: Transition metal dichalcogenide nanostructures as catalysts for chemical reactions in clean energy production Daphne Davelou, Christos Mathioudakis, Ioannis N Remediakis, Georgios Kopidakis Semiconducting transition metal dichalgogenides (TMDs) attract a lot of interest for optoelectronics, catalysis and energy related applications. Dimensionality, strain1, environment and nanostructuring, affect electronic properties and intensive efforts focus on their controlled modification. We present DFT calculations for the stability and electronic structure of monolayer and quasi-1D MX2 (M=Mo, W and X=S, Se), with several concentrations of adsorbed H, O and OH and compare our results with pristine systems. The metallic character of the edge states is preserved for all TMD nanoribbons examined2, albeit Fermi level shifts that depend on the adsorbed atoms. We focus on tuning electronic properties for the catalysis of hydrogen evolution reaction3. |
Monday, March 15, 2021 1:54PM - 2:06PM Live |
B61.00013: Pelletized Zeolite Templated Carbons for Methane Adsorption Cullen Quine, Channing Ahn, Brent Fultz, Nicholas Stadie Zeolite-templated carbons (ZTCs) have some of the highest specific surface areas of any carbon material, with highly ordered microporous networks and unique mechanical properties, making them ideal for gas adsorption. Our work focuses on improving volumetric methane storage via adsorption as an alternative to conventional compressed gas systems. The ZTCs were pelletized to increase their volumetric density, with good success. Sieverts methane isotherms up to 10MPa were measured at temperatures from 235K to 328K, and the isotherms were fit to a dual-site Langmuir equation to extract relevant thermodynamic properties. Nitrogen and helium measurements have been conducted to measure the specific surface areas, pore size distributions, and skeletal densities. Effects of pelletization on the pore microstructures and on adsorbent-adsorbate interactions will be reported. The highest deliverable volumetric uptake of the pellets (between 5 bar and 100 bar) was found to be about 2.5X and 2X higher than for a purely compressed gas at 273K and 298K, respectively, making pelletization of ZTCs a promising technology for compressed gas storage. |
Monday, March 15, 2021 2:06PM - 2:18PM On Demand |
B61.00014: High performance of hydrogen evolution reaction in AgTe Heeju Kim, Gunn Kim Based on density functional theory, we investigated the hydrogen evolution reaction (HER) of AgTe. We implemented the Vienna Ab initio Simulation Package to compute the model systems. The exchange-correlation energies were described by Perdew–Burke–Ernzerhof functional with generalized gradient approximation. We optimized the structure until the forces were less than 10-3 eV/Å, and the energy tolerance was set to 10-6 eV. To understand the reaction performance of AgTe, we computed the electronic structures and the Gibbs free energy difference (ΔGH) of hydrogen adsorption on a 2-nm-thick AgTe (001) slab. Our computational results show that the AgTe slab is metallic, while bulk has a small bandgap of 0.35 eV. Six different binding sites for a hydrogen atom were evaluated for the slab structure, and ΔGH varied from -0.005 eV to 0.33 eV. Considering that HER is more advantageous when the value of ΔGH is close to zero, the values prove that AgTe surfaces provides active sites to the reaction. We concluded that differences in ΔGH originate from the atomic geometries at the surface, which affect orbital hybridization. |
Monday, March 15, 2021 2:18PM - 2:30PM On Demand |
B61.00015: Atomic-scale Modeling and Simulations of the Combustion Performance of Aluminum Nanoparticles enhanced by Hydrocarbon Coatings Sungwook Hong, Roxanne Esparza Aluminum nanoparticles (ANPs) have been considered attractive additives for solid-fuel rockets due to a high energy density with an increased burning rate. Unfortunately, the use of the ANPs is limited by the following reasons: ANPs can be readily sintered and oxidized, prior to the combustion process, degrading the combustion performance. In order to resolve these problems, a surface coating of the ANPs by hydrocarbons has been proposed. while previous studies reported that the hydrocarbon coating is essential for the ANPs to be used combustible materials, atomic-scale understanding of thermal behaviors of the hydrocarbon-coated ANPs has yet to be achieved. Here we perform reactive molecular dynamics (RMD) simulations to investigate effects of hydrocarbon coating on the combustion performance of the ANPs. Our RMD simulations reveal detailed reaction steps for the sintering process of the bare/hydrocarbon coated ANPs. As such, our RMD simulations will help guide an experimental design of ANPs-based fuels, thus providing a valuable input for computational modeling of materials for energy applications. |
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