Correction: Atomate2: modular workflows for materials science
[This corrects the article DOI: 10.1039/D5DD00019J.].
Ganose, Alex M↗
Engineering topics
Wang, Duo
Publications and source records attributed to Wang, Duo.
Electrochemical Removal of Se(IV) from Wastewater Using RuO2‑Based Catalysts
The removal of selenite (SeO32-) from water is challenging due to the risk of secondary pollutants. To address this, we developed RuO2-based nanocatalysts on the titanium plate (RuO2/TP) for direct electrochemical reduction of Se(IV) to elemental selenium [Se(0)]. Optimizing Sn doping in RuO2 nanoparticles to induce charge redistribution enabled the Ru0.9Sn0.1Ox/TP catalyst to achieve ∼90% Se(IV) removal across concentrations of 0.1, 1, and 10 mM at -2 mA cm-2 over 8 h, outperforming undoped RuO2/TP. Furthermore, Ru0.9Sn0.1Ox/TP also maintained ∼90% removal efficiency in 1 mM of Se(IV) solutions containing competitive anions (0.5 M Cl-, 0.1 M SO42-, 0.01 M NO3-, and their mixtures), demonstrating suitability for complex wastewater treatment. Importantly, the catalysts were recyclable, with no observable contamination introduced into the solution. Density functional theory (DFT) calculations suggest that Sn doping effectively reduces the energy barrier for the reduction of Se(IV) to Se(0).
Hao, Shaoyun↗
Enriching 2D transition metal borides via MB XMenes (M = Fe, Co, Ir): Strong correlation and magnetism
Recently, two-dimensional (2D) FeSe-like anti-MXenes (or XMenes), composed of late d-block transition metal M and p-block nonmetal X elements, have been both experimentally and theoretically investigated. Here, we select three 2D borides FeB, CoB and IrB for a deeper investigation by including strong correlation effects, as a fertile ground for understanding and applications. Using a combination of Hubbard corrected first-principles calculations and Monte Carlo simulations, FeB and CoB are found to be ferro- and anti-ferro magnetic, contrasting with the non-magnetic nature of IrB. The metallic FeB XMene monolayer, superior to most of the MXenes or MBenes, exhibits robust ferromagnetism, driven by intertwined direct-exchange and super-exchange interactions between adjacent Fe atoms. The predicted Curie temperature ($T$ C ) of the FeB monolayer via the Heisenberg model reaches an impressive 425 K, with the easy-axis oriented out-of-plane and high magnetic anisotropic energy (MAE). The asymmetry in the spin-resolved transmission spectrum induces a thermal spin current, providing an opportunity for spin filtration. In conclusion, this novel 2D FeB material is expected to hold great promise as an information storage medium and find applications in emerging spintronic devices.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Orthorhombic distortion drives orbital ordering in the antiferromagnetic 3$d$ 1 Mott insulator PrTiO 3
The orbital, which represents the shape of the electron cloud, very often strongly influences the manifestation of various exotic phenomena, e.g., magnetism, metal-insulator transition, colossal magnetoresistance, unconventional superconductivity, etc. in solid-state systems. The observation of the antiferromagnetism in $RE$TiO 3 ($RE$ = rare-earth) series has been puzzling since the celebrated Kugel-Khomskii model of spin-orbital superexchange predicts ferromagnetism in an orbitally degenerate $d$ 1 system. Further, the existence of the orbitally ordered vs. orbital liquid phase in both antiferromagnetic and paramagnetic phase have been unsettled issues thus far. To address these longstanding questions, we investigate single crystalline film of PrTiO 3 . Our synchrotron x-ray diffraction measurements confirm the retention of bulklike orthorhombic ($D_{2h}$) symmetry in the thin film geometry. We observe similar x-ray linear dichroism signal in both paramagnetic and antiferromagnetic phase, which can be accounted by ferro-orbital ordering (FOO). While the presence of $D_{2h}$ crystal field does not guarantee lifting of orbital degeneracy always, we find it to be strong enough in these rare-earth titanates, leading to the FOO state. Thus, our work demonstrates the orthorhombic distortion is the driving force for the orbital ordering of antiferromagnetic $RE$TiO 3 .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Screening of bimetallic electrocatalysts for water purification with machine learning
Electrocatalysis provides a potential solution to NO 3 - pollution in wastewater by converting it to innocuous N 2 gas. However, materials with excellent catalytic activity are typically limited to expensive precious metals, hindering their commercial viability. Here, in response to this challenge, we have conducted the most extensive computational search to date for electrocatalysts that can facilitate NO 3 - reduction reaction, starting with 59 390 candidate bimetallic alloys from the Materials Project and Automatic-Flow databases. Using a joint machine learning- and computation-based screening strategy, we evaluated our candidates based on corrosion resistance, catalytic activity, N 2 selectivity, cost, and the ability to synthesize. We found that only 20 materials will satisfy all criteria in our screening strategy, all of which contain varying amounts of Cu. Our proposed list of candidates is consistent with previous materials investigated in the literature, with the exception of Cu–Co and Cu–Ag based compounds that merit further investigation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Catalyst Design in Nitrate Removal
Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for bimetallic materials in the application of catalysts in aqueous nitrate removal. The calculations are conducted via the high-throughput automated workflow package developed by our group (Github linked in submission) using VASP commercial first-principles calculation software.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
A percolation theory for designing corrosion-resistant alloys
Iron-chromium and nickel-chromium binary alloys containing sufficient quantities of chromium serve as the prototypical corrosion-resistant metals owing to the presence of a nanometre-thick protective passive oxide film. Should this film be compromised by a scratch or abrasive wear, it reforms with little accompanying metal dissolution, a key criterion for good passive behaviour. This is a principal reason that stainless steels and other chromium-containing alloys are used in critical applications ranging from biomedical implants to nuclear reactor components. Unravelling the compositional dependence of this electrochemical behaviour is a long-standing unanswered question in corrosion science. Herein, we develop a percolation theory of alloy passivation based on two-dimensional to three-dimensional crossover effects that accounts for selective dissolution and the quantity of metal dissolved during the initial stage of passive film formation. We validate this theory both experimentally and by kinetic Monte Carlo simulation. Our results reveal a path forward for the design of corrosion-resistant metallic alloys.
36 MATERIALS SCIENCE↗
Refrigerator Door-in-Door Opening Controller
Door-in-door refrigerators are becoming increasingly popular on the market. To save energy, items that are most frequently used are stored between doors. Thus only the outer door needs to be opened for access. This invention is used for standard energy performance laboratory tests for these kinds of refrigerators. In conjunction with an automated refrigerator door opener, it allows the refrigerator door opener to open either the outer door only or both inner and outer doors together.
Wang, Duo↗
Automated Refrigeration Equipment Drawer Opener
This invention is for standard energy performance tests of household refrigerators and commercial refrigeration equipment. It automates the drawer opening at a preset duration and velocity specified by the test procedure.
Wang, Duo↗
FPGA for Power Control of MSL Avionics
A PLGT FPGA (Field Programmable Gate Array) is included in the LCC (Load Control Card), GID (Guidance Interface & Drivers), TMC (Telemetry Multiplexer Card), and PFC (Pyro Firing Card) boards of the Mars Science Laboratory (MSL) spacecraft. (PLGT stands for PFC, LCC, GID, and TMC.) It provides the interface between the backside bus and the power drivers on these boards. The LCC drives power switches to switch power loads, and also relays. The GID drives the thrusters and latch valves, as well as having the star-tracker and Sun-sensor interface. The PFC drives pyros, and the TMC receives digital and analog telemetry. The FPGA is implemented both in Xilinx (Spartan 3- 400) and in Actel (RTSX72SU, ASX72S). The Xilinx Spartan 3 part is used for the breadboard, the Actel ASX part is used for the EM (Engineer Module), and the pin-compatible, radiation-hardened RTSX part is used for final EM and flight. The MSL spacecraft uses a FC (Flight Computer) to control power loads, relays, thrusters, latch valves, Sun-sensor, and star-tracker, and to read telemetry such as temperature. Commands are sent over a 1553 bus to the MREU (Multi-Mission System Architecture Platform Remote Engineering Unit). The MREU resends over a remote serial command bus c-bus to the LCC, GID TMC, and PFC. The MREU also sends out telemetry addresses via a remote serial telemetry address bus to the LCC, GID, TMC, and PFC, and the status is returned over the remote serial telemetry data bus.
Wang, Duo↗