Using a novel concurrent multiscale approach we demonstrate that the local environment of transition-metal solutes in refractory bcc metals has a large effect on the mobility and slip paths of dislocation. The results reveal that solid solutes or nano . . .

Tin (Sn) is known to be a good catalyst for electrochemical reduction of CO2 to formate in 0.5 M KHCO3. But when a thin layer of SnO2 is coated over Cu nanoparticles, the reduction becomes Sn-thickness dependent: the thicker (1.8 nm) shell shows Sn-li . . .

Tin (Sn) is known to be a good catalyst for electrochemical reduction of CO2 to formate in 0.5 M KHCO3. But when a thin layer of SnO2 is coated over Cu nanoparticles, the reduction becomes Sn-thickness dependent: the thicker (1.8 nm) shell shows Sn-li . . .

Surface engineering has proved effective in enhancing activities of CO2 reduction reaction (CO2RR) on Cu. However, predictive guidance is necessary for the surface engineering to reach its full potential. We propose that the generalized coordination n . . .

Ab initio electronic structure calculations are employed to study the stability and mobility of mono-self interstitial atoms (SIA) in a-Fe under external deformation. The ab initio results indicate that the volumetric and uniaxial strain dependences o . . .

We propose a multiscale computational framework to design core/shell nanoparticles (NPs) for oxygen reduction reaction (ORR). Essential to the framework are linear scaling relations between oxygen adsorption energy and surface strain, which can be det . . .

Using an ab initio-based parametric dislocation dynamics approach we show that Shockley partials on successive glide planes greatly assist the widening of stacking faults (SFs) in Al and Ag. This effect is amplified when all trailing partials are pinn . . .

Ab initio based calculations reveal that Cu nanoclusters in a-Fe dramatically alter the core structure of a screw dislocation from nonpolarized in pure Fe to polarized. Complementary corroborative atomistic simulations using empirical interatomic pote . . .

Ab initio electronic structure calculations are employed to study the stability and mobility of vacancy clusters at or below the Cu(111) surface. The monovacancy formation energy decreases on going from bulk to surface. The strong binding of a nearest . . .

Electrochemical reduction of CO2 into chemical fuels is crucial to clean energy production and environment remediation. First-principles calculations are performed to elucidate reaction mechanism of CO2 reduction to formic acid on Ni-based catalysts. . . .