4 papers · 1 filter
Autonomous Optimization of Complex Oxides for Thermochemical Fuel Production
Shuiping Gong, Mingcheng Li, Han Hao +13
Two-step thermochemical fuel production, including H2O and CO2 splitting, offers a promising route to sustainable fuel manufacturing, with performance governed by redox-active oxid…
Mechanism-Dependent Descriptors Enable Predictive Design of Oxygen Capacity in Perovskite Oxides
Shuiping Gong, Yi Li, Jie Su +9
Perovskite oxides can reversibly accommodate substantial changes in oxygen stoichiometry, making them attractive for clean-energy technologies including chemical looping and oxygen…
Bonding Hierarchy and Coordination Interaction Leading to High Thermoelectricity in Wide Bandgap TlAgI2
Xiaoying Wang, Mengyang Li, Minxuan Feng +6
High thermoelectric properties are associated with the phonon-glass electron-crystal paradigm. Conventional wisdom suggests that the optimal bandgap of semiconductor to achieve the…
Hierarchy of Exchange-Correlation Functionals in Computing Lattice Thermal Conductivities of Rocksalt and Zincblende Semiconductors
Jiacheng Wei, Zhonghao Xia, Yi Xia +1
Lattice thermal conductivity () is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of an…