Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Surface functionalization of 2D MXenes: trends in distribution, composition, and electronic properties
Using a multiscale computational scheme, we study the trends in distribution and
composition of the surface functional groups− O,− OH, and− F on two-dimensional (2D) …
composition of the surface functional groups− O,− OH, and− F on two-dimensional (2D) …
Pushing the boundaries of lithium battery research with atomistic modelling on different scales
Computational modelling is a vital tool in the research of batteries and their component
materials. Atomistic models are key to building truly physics-based models of batteries and …
materials. Atomistic models are key to building truly physics-based models of batteries and …
High-entropy hydrides for fast and reversible hydrogen storage at room temperature: Binding-energy engineering via first-principles calculations and experiments
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride
form, the design of alloys that can reversibly and quickly store hydrogen at room temperature …
form, the design of alloys that can reversibly and quickly store hydrogen at room temperature …
Learning matter: Materials design with machine learning and atomistic simulations
S Axelrod, D Schwalbe-Koda… - Accounts of Materials …, 2022 - ACS Publications
Conspectus Designing new materials is vital for addressing pressing societal challenges in
health, energy, and sustainability. The combination of physicochemical laws and empirical …
health, energy, and sustainability. The combination of physicochemical laws and empirical …
Local chemical inhomogeneities in TiZrNb-based refractory high-entropy alloys
Multi-principal element solid solutions are prone to develop local chemical inhomogeneities,
ie, chemical order/clustering and/or compositional undulation. However, these structural …
ie, chemical order/clustering and/or compositional undulation. However, these structural …
Tuning oxygen vacancies in oxides by configurational entropy
M Zhang, X Duan, Y Gao, S Zhang, X Lu… - … Applied Materials & …, 2023 - ACS Publications
Tuning surface oxygen vacancies is important for oxide catalysts. Doping elements with
different chemical valence states or different atomic radii into host oxides is a common …
different chemical valence states or different atomic radii into host oxides is a common …
Beryllene: a promising anode material for Na-and K-ion batteries with ultrafast charge/discharge and high specific capacity
We predict two-dimensional Be materials, α-and β-beryllene. In α-beryllene each Be atom
binds to six other Be atoms in a planar scheme, whereas β-beryllene consists of two stacked …
binds to six other Be atoms in a planar scheme, whereas β-beryllene consists of two stacked …
Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications
Modeling-driven design of redox-active off-stoichiometric oxides for solar thermochemical
H2 production (STCH) seldom has resulted in empirical demonstration of competitive …
H2 production (STCH) seldom has resulted in empirical demonstration of competitive …
Cluster expansions of multicomponent ionic materials: Formalism and methodology
The cluster expansion (CE) method has seen continuous and increasing use in the study of
configuration-dependent properties of crystalline materials. The original development of the …
configuration-dependent properties of crystalline materials. The original development of the …