Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session D21: Probing and Manipulating Energy Related MaterialsPrize/Award
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Sponsoring Units: GERA Chair: Carlos Gutierrez, Sandia National Laboratories Room: 302 |
Monday, March 2, 2020 2:30PM - 3:06PM |
D21.00001: Stanford R. Ovshinsky Sustainable Energy Fellowship award talk: Structural Evolution of Nickel Thiophosphate Electrode Materials Invited Speaker: Vicky Doan-Nguyen Transition metal phosphorus trichalcognides have demonstrated to be promising electrodes in secondary Li–ion batteries with relatively high initial gravimetric capacity, and NiPS3 is in class of materials [1]. With C2/m symmetry, layers consist of edge-sharing Ni–S octahedra with a third of the Ni sites substituted with phosphorus dimers. NiPS3 has a theoretical capacity of 865 mAh/g corresponding to 6 mol of Li ions. The dual mechanisms of Li insertion/extraction and conversion are not well understood and is of interest due to the potential for high capacity relative to that of intercalation–based host materials. To better advance our understanding of the chemical and structural changes that contribute to capacity fade and irreversibly trapping Li ions, we employ the pair distribution functions technique and density functional theory to investigate the local structure evolution of the parent layered structure of NiPS3. The intercalation mechanism of Li ions shows decreased capacity fade within an operating voltage window of 1.0 V - 3.5 V vs. Li/Li+, depending on mass loading. |
Monday, March 2, 2020 3:06PM - 3:18PM |
D21.00002: Modeling Plasmonic Interference in Scanning Near-field Optical Microscopy Michael Berkowitz, Alexander McLeod, William J Zheng, Leo Lo, Dmitri Basov Plasmonics is one of the most exciting and rapidly developing fields in the broad category of nanostructure engineering and plasmon polaritons offer a unique window into physics occurring at the nanoscale. As such, the ability to analytically predict and simulate both the dispersion and real-space propagation of plasmons in materials and fabricated nanostructures is of great interest to condensed matter physicists. There have recently been important strides in the field of simulating the aforementioned dispersion using the near-field response of materials [1] as well as the optical constants of the layers of layered heterostructures [2] to construct their P-polarized reflectivity and, consequently, the plasmonic dispersion relation. Here, we present a computationally efficient implementation of a generalized spectral method [3] for the simulation of the real-space propagation and interference of plasmons in the near-field for a material or heterostructure with a given set of optical constants and geometry. |
Monday, March 2, 2020 3:18PM - 3:30PM |
D21.00003: Identifying Local Variations in PV Material Properties via EBIC using In-Situ Light and Voltage Bias Sean Jones, Harvey L Guthrey, John Moseley, Brian Gorman Understanding the relationship between microstructure and excess charge carrier collection is key to the improvement of photovoltaic devices. Electron Beam Induced Current (EBIC) is a technique which creates a high-resolution spatial map of this excess charge carrier collection; however, it can be difficult to interpret due to the complex local variations in structure and chemistry characteristic of thin film devices. In this work we exploit the response of a CdTe device to applied light and voltage bias during the EBIC measurement in order to extract parameters related to the cause of collection variations in the EBIC map, namely local doping density and built-in potential of the p-n junction. Our results indicate that these parameters can vary from grain to grain within the polycrystalline film and can strongly impact grain boundary recombination behavior as well as overall collection profiles. In addition to a discussion of the physics associated with this measurement, we also use our results as input to a PV device model to estimate the impact of local variation on device performance. |
Monday, March 2, 2020 3:30PM - 3:42PM |
D21.00004: The improvement of carbon quantum dots on the manganese-nickel phosphide for electrocatalytic hydrogen evolution reaction Weiwu Chen, Zhaojun Qin, Zhiming M Wang, Hai-Zhi Song, Zhifeng Ren Transition-metal phosphides are good electrocatalysts for hydrogen evolution reaction due to their high catalytic efficiency and low cost. Carbon quantum dots (CQDs) deposited on top of the surface could make the phosphides even better for HER by increasing the number of active sites and reducing the charge transfer resistance. Here we adopt a simple method to synthesize CQDs-modified manganese-nickel phosphide (CQDs/MnxNi5-xP4) for efficient and stable HER activity using inexpensive raw materials. In 0.5 M H2SO4, CQDs/MnxNi5-xP4 requires a low overpotential of only 31 mV to achieve a current density of 10 mA cm-2, as well as having a low Tafel slope of 41.0 mV dec-1, a large exchange current density of 1.753 mA cm-2, and good stability, making it comparable with the best transition-metal-based catalyst available. Moreover, CQDs/MnxNi5-xP4 also displays high activity and stability in alkaline solution, revealing that the ancillary role played by CQDs could be beneficial in both acidic and alkaline conditions. Based on our results, we believe that CQDs have great potential to be applied to other materials with various morphologies and structures for designing high-performance HER catalysts. |
Monday, March 2, 2020 3:42PM - 3:54PM |
D21.00005: Monolayer MoS2 on TiO2 nanorods for enhanced electrocatalytic hydrogen evolution reaction Anh Duc Nguyen, Thi Hue Pham, Tri Khoa Nguyen, Young Han Shin, Yong Soo Kim The core-shell nanostructures of TMDCs and another semiconductor has been attracted much attention due to high surface-to-volume ratio and excellent electrocatalytic hydrogen evolution reaction (HER). Futhermore, number of TMDCs layer is an important factor that remarkably have an influence on the catalytic activity, therein monolayer(ML) is basically requirement. Herein, we have fabricated 2D@1D nanostructure; core of TiO2 nanorods and shell of monolayer MoS2. Firstly, TiO2 NRs was grown on graphite foil by hydrothermal method. Then, TiO2 was conformally covered by ML MoS2 using metal organic chemical vapor deposition. A density functional theory was used to investigate the influence of TiO2 on hydrogen Gibbs free energy (ΔGH) of basal plane MoS2. When ML MoS2 composite with TiO2, the ΔGH is closer to 0 eV, indicating that basal plane of ML-MoS2 become more catalytically effective for HER. The onset overpotential of 190 mV and Tafel slope of 102 mV/dec were obtained for this kind of hetero-structural, which are much lower than that of nanoscale pristine MoS2, in agreement with theoretical simulation result. |
Monday, March 2, 2020 3:54PM - 4:06PM |
D21.00006: Theoretical Study of Hydrogen storage with Ti doped B40 boron fullerene Paramita Haldar Hydrogen has been considered as one of the most promising energy carrier because of its abundance, cheap and environmental friendliness. It is necessary to develop high capacity hydrogen storage medium. Metal doping has been found to be an effective method to improve hydrogen adsorption ability. B40 fullerene has been considered as promising hydrogen storage material due to its large surface area. In this work hydrogen storage capacity with B40 fullerene doped with titanium (Ti) has been investigated by density functional theory. We have calculated the binding energies of Ti doped endohedrally and exohedrally at the hexagonal and heptagonal cavities. The binding energy calculation shows that the doping of Ti atoms outside the the hollow sites of the B40 structure is most stable. It is observed that the shape and stability of the B40 cage structure rapidly changes with increased number of doping atoms. HOMO-LUMO study predicts that the transport is mainly controlled by LUMO. 5 and 6 H2 molecules are attached with Ti atoms on each hexagonal and heptagonal holes respectively. From the average hydrogen adsorption energies and nudged elastic band method study, it is observed that most of the interaction is physisorption with weak Vander Waals force interaction. |
Monday, March 2, 2020 4:06PM - 4:18PM |
D21.00007: Multi-technique characterization of atomic-layer-deposition-functionalized magnesium borohydride hydrogen storage materials Margaret Fitzgerald, Noemi Leick, Karl Gross, Steven Christensen, Svitlana Pylypenko Hydrogen storage technologies are essential for the implementation of a cost-effective hydrogen economy. This talk focuses on novel, atomic layer deposition (ALD)-functionalized, magnesium borohydride (MBH) materials with the potential to store hydrogen at relatively low temperatures, moderate pressures, and energy densities greater than liquid or compressed hydrogen.1 This ALD functionality shows improved hydrogen desorption from the neat MBH material, however the coating is not well understood. In order to better understand the mechanism of hydrogen adsorption and desorption with this coated MBH material, a thorough set of characterization techniques is needed, however the air- and beam- sensitivity of MBH materials present significant challenges. This talk defines these challenges and proposes potential solutions in order to conduct multi-scale, multi-technique characterization including ex-situ, identical location scanning transmission electron microscopy (STEM) and X-ray-spectroscopies. Combined with temperature programmed desorption (TPD), these studies reveal elusive interactions between the MBH materials and their coatings to further optimize the functionalization of MBH materials for hydrogen storage. |
Monday, March 2, 2020 4:18PM - 4:30PM |
D21.00008: Hydrogen permeation in V75Fe25 alloy investigated by in situ neutron diffraction In Hwa Cho, Yong Nam Choi, Heeju Lee, Jae-Hyeok Shim, Jin-Yoo Suh, Ho Jun Oh, SeongHyun Han, Do Young Noh In situ neutron diffraction measurements were carried out to investigate the hydrogen permeation path in V75Fe25 alloy. During heating under D2, replacing H2 to enhance neutron scattering length, the atmosphere at 3 bar, deuterium atoms began to permeate into V75Fe25 alloy at around 350 °C signified by the increased diffuse background signal. While the scattering feature of vanadium-iron solid solution in a BCC structure exhibits just a thermal expansion, a new Bragg peak corresponding to the α-V phase, in which deuterium atoms occupy tetrahedral interstitial sites of V randomly, appeared indicating that deuterium atoms are permeated to segregated vanadium clusters in V75Fe25 alloy. At room temperature, the hydrogen ordering in the vanadium clusters occurred, which is evidenced by a phase transition from α-V (cubic, solid solution) to β-V (monoclinic, hydride). Interestingly, we could conclude that additional hydrogen atoms occupy randomly octahedral sites surrounding ordered hydrogen atoms in the β-V of V75Fe25 alloy. |
Monday, March 2, 2020 4:30PM - 4:42PM |
D21.00009: Extraordinary cycling stability of pristine nickel hexaaminobenzene MOF supercapacitors Fatima Amir, Sean C Wechsler Metal-organic frameworks (MOFs) are a newly emerging class of materials that have received enormous attention because of their unique features such as high surface area, rich microporosity, and tunable pores size. MOFs are very promising electrode materials for supercapacitors; however, the application of MOFs as supercapacitors electrodes has been hindered by their conventionally poor conductivity. To improve their conductivity, MOFs have been mixed with different conductive additives and binders. Very few pristine MOFs have been explored as electrodes materials for energy storage devices. Herein, we report for the first time the fabrication of pristine nickel hexaaminobenzene (Ni3(HAB)2) supercapacitors electrodes via electrophoretic deposition. The obtained MOF supercapacitor delivered an outstanding areal capacitance of 13.65 mF cm-2 and an exceptional ultra-high cycling stability with a retention of about 81.2% after 50,000 cycles. Moreover, the Ni3(HAB)2 supercapacitors exhibited an excellent areal energy density of 920 μWh cm-2 at an areal power density of 130 mW cm-2. |
Monday, March 2, 2020 4:42PM - 4:54PM |
D21.00010: Various Graphene-Based Composites For an Efficient and Durable Supercapacitor DINESH SINGH, Leonardo Vivas, Rajesh Kumar Recently invented graphene and its astounding properties, such as very high theoretical surface area, excellent thermal conductivity, superior mechanical properties, and ultra-high electron mobility have led it to explore its widespread applications in electronics, optics, biomedicine, energy harvesting and storage. Electrochemical double layer capacitor also called as Supercapacitors have attracted a great attention due to its fast charging, instant power delivery and ability to sustain millions of charge-discharge cycles at higher current densities. Graphene, having very high surface area is the most suitable candidate for the efficient energy storage and low cost of production is another benefit for widespread commercialization. Here we present the variety of graphene-based structures/composites and their applications as a high-performance supercapacitor. Various metals and transition metal oxides (such as Au, TiO2, cobalt oxides and Ni encapsulated CNT etc.) based composites with graphene are synthesized by hydrothermal/microwave methods and their potential applications as a supercapacitor will be discussed and described. |
Monday, March 2, 2020 4:54PM - 5:06PM |
D21.00011: High Performance Structural Electrochemical Double Layer Supercapacitors Using Graphene-Metal Nanoparticle-Polymer Composites Shashi P Karna, Ashwini K Srivastava Electrochemical double layer (ECDL) supercapacitors (SCs) offer a promising technology to address the ever-increasing demand on power and energy in modern technologies. Unlike batteries, which have high energy density, but low power densities, the SCs can provide very high power density, but generally have low energy density. This can, however, be surmounted by using Gr which can act as a high mobility electrode as well as efficient charge collector from the electrochemical double layer formed near its surface. Additionally, use of Gr as electrode material puts little or no penalty on weight and can be easily integrated in structural platform. Taking advantage of such novel properties of Gr, we have we have begun to develop Gr-Metal/metal oxide nanoparticle (MNP)-polymer (Poly) composite –based electrochemical super-capacitors. The resulting SCs, where Gr-MNP-Poly composite serves as the electrodes, charged through a capacitive double-layer mechanism, exhibit considerably high power density as well as energy density, not achievable by batteries. Results on the electrochemical properties of ECDL SCs formed with the use of Gr-PdNP, Gr-porous CuO, and Gr-AgNP and conducting polymer composites will be presented. |
Monday, March 2, 2020 5:06PM - 5:18PM |
D21.00012: Tracking the capacitive energy storage process in layered MXene across length scales Paul Kent, Qiang Gao, Weiwei Sun, Poorandokht Ilani-Kashkouli, Alexander Tselev, Nadine Kabengi, Michael Naguib, Mohamed Alhabeb, Wan-Yu Tsai, Arthur Baddorf, Jingsong Huang, Stephen Jesse, Yury Gogotsi, Nina Balke Intercalation of ions in layered materials forms the basis of electrochemical energy storage and conversion and is especially attractive due to the typically ultra-fast intercalation kinetics. Enhancing the energy stored and power delivered by these materials relies strongly on improved understanding of the intercalation chemistry of cations including the intricate interplay of cations, water, and electrode interactions as well as the role of confinement. Here we report a highly integrated study between experimental and modeling approaches to investigate the intercalation processes for aqueous Li+, Na+, K+, Cs+, Mg2+ into Ti3C2 MXenes. Experiments include microcalorimetry, atomic force microscopy and cyclic voltammetry whose results are directly linked to the results of ab initio modeling. Our integrated analysis allows for a complete understanding of energy storage processes highlighting the importance of the dynamics of cations and positionings and their role in capacitive energy storage properties. Our findings will expedite the evolutions of various energy related functional devices driven by the design of higher-performing membranes and two-dimensional materials. |
Monday, March 2, 2020 5:18PM - 5:30PM |
D21.00013: Photonic Synthesis of High-performance Manganese Oxide Thin Film Electrode with ultra-long Lifetime for Supercapacitor Applications MADHU Gaire, Sijun Luo, Binod Subedi, Kurt Schroder, Stan Farnsworth, Douglas Chrisey By using a photonic curing system (PulseForge 1300, NovaCentrix), we have instantaneously synthesized manganese oxide thin films. Characterizations are done by using Scanning Electron Microscopy, X-ray Diffraction, and Raman Spectroscopy. Electrochemical characterization, i.e., cyclic voltammetry, charge-discharge cycling, and electrochemical impedance spectroscopy (EIS) were carried out in three-electrode cell configuration (where Hg-HgO, Pt-wire, and our sample are reference, counter and working electrodes respectively) with 1 M KOH as the electrolyte. The presence of redox peaks in cyclic voltammetry curves confirms the pseudocapacitive behavior of the sample while identical CV curves even at higher scan rates further suggest excellent rate capability and ideal supercapacitor behavior. The galvanostatic charge-discharge measurements (GCD) performed at 0.2 mA current resulted in initial specific capacitance as high as 11 mF/cm2 for 2-pulses irradiated electrode. After performing GCD measurements for 100000 cycles, we found that the electrode retains as high as 89%, which shows that as prepared electrode possesses excellent stability and long lifetime. |
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