Solubilities of Ethylene and Carbon Dioxide Gases in Lithium-Ion Battery Electrolyte
Not Available
25 ENERGY STORAGE↗
Engineering topics
Spotte-Smith, Evan Walter Clark
Publications and source records attributed to Spotte-Smith, Evan Walter Clark.
Design Principles and Routes for Calcium Alkoxyaluminate Electrolytes
Multivalent-ion battery technologies are increasingly attractive options for meeting diverse energy storage needs. Calcium ion batteries (CIB) are particularly appealing candidates for their earthly abundance, high theoretical volumetric energy density, and relative safety advantages. Here, at present, only a few Ca-ion electrolyte systems are reported to reversibly plate at room temperature: for example, aluminates and borates, including Ca[TPFA] 2 , where [TPFA] - = [Al(OC(CF 3 ) 3 ) 4 ] - and Ca[B(hfip) 4 ] 2 , [B(hfip) 4 ] 2 – = [B(OCH(CF 3 ) 2 ) 4 ] - . Analyzing the structure of these salts reveals a common theme: the prevalent use of a weakly coordinating anion (WCA) consisting of a tetracoordinate aluminum/boron (Al/B) center with fluorinated alkoxides. Leveraging the concept of theory-aided design, we report an innovative, one-pot synthesis of two new calcium-ion electrolyte salts (Ca[Al(tftb) 4 ] 2 , Ca[Al(hftb) 4 ] 2 ) and two reported salts (Ca[Al(hfip) 4 ] 2 and Ca[TPFA] 2 ) where hfip = (-OCH(CF 3 ) 2 ), tftb = (-OC(CF 3 )(Me) 2 ), hftb = (-OC(CF 3 ) 2 (Me)), [TPFA] - = [Al(OC(CF 3 ) 3 ) 4 ] - . We also reveal the dependence of Coulombic efficiency on their inherent propensity for cation–anion coordination.
25 ENERGY STORAGE↗
CoeffNet : predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network
CoeffNet uses coefficients of molecular orbitals of reactants and products to predict activation barriers.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A database of molecular properties integrated in the Materials Project
A new infrastructure for computed molecular properties, including a web app and API, is incorporated into the Materials Project, enabling the creation of a database currently containing over 170 000 molecules.
Spotte-Smith, Evan Walter Clark↗
Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries
Not Available
25 ENERGY STORAGE↗
Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases
Not Available
25 ENERGY STORAGE↗
Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries
Not Available
25 ENERGY STORAGE↗
A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation
A chemically consistent graph architecture enables autonomous identification of novel solid-electrolyte interphase formation pathways from a massive reaction network.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules
Prediction of bond dissociation energies for charged molecules with a graph neural network enabled by global molecular features and reaction difference features between products and reactants.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗