151 citations · 210 across the 2 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2023★ 151 cited
High-throughput screening of heterogeneous transition metal dual-atom catalysts by synergistic effect for nitrate reduction to ammonia
Zheng Shu, Hongfei Chen, Xing Liu +3
Nitrate reduction to ammonia has attracted much attention for nitrate (NO3-) removal and ammonia (NH3) production. Identifying promising catalyst for active nitrate electroreductio…
cond-mat.mtrl-sci2023★ 59 cited
High-performance Thermoelectric Monolayer γ-GeSe and its Group-IV Monochalcogenide Isostructural Family
Zheng Shu, Bowen Wang, Xiangyue Cui +4
Recently synthesized novel phase of germanium selenide (γ-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in expl…
physics.comp-ph2023
Predicting structure-dependent Hubbard U parameters for assessing hybrid functional-level exchange via machine learning
Zhendong Cao, Guanghui Cai, Fankai Xie +7
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes e…