299 citations · 455 across the 6 of their papers we have counts for
6 papers
Impurity effects on the grain boundary cohesion in copper
Yunguo Li, Pavel Korzhavyi, Rolf Sandström +1
Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest an unified…
A new 2D monolayer BiXene, M2C (M=Mo, Tc, Os)
Weiwei Sun, Yunguo Li, Baotian Wang +5
Note this is a rather coarse version of our manuscript since uploading tex files are necessary (we are not willing to upload all tex files). The existence of BiXenes, a new family…
Strain engineering and photocatalytic application of single-layer ReS
Yan-Ling Li, Yunguo Li, Chunlin Tang
We present a theoretical study on the electronic, dynamical, and photocatalytic properties of single-layer ReS under uniaxial and shear strains. The single-layer ReS shows…
The nature of hydrogen in gamma-alumina
Yunguo Li, Cláudio M. Lousada, Pavel A. Korzhavyic
Gibbs free energy models are derived from the calculated electronic and phonon structure of two possible models of -alumina, a defective spinel phase and a hydrogenated spinel p…
Single-layer MoS2 as efficient photocatalyst
Yunguo Li, Yan-ling Li, Carlos Moyses Araujo +2
The potential application of the single-layer MoS2 as photocatalyst was revealed in this work based on first-principles calculations. It is found that the pristine single-layer MoS…
Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
Yunguo Li, Abir De Sarkar, Biswarup Pathak +1
Strain effects on the stabilization of Al ad-atom on graphene oxide(GO)nanosheet as well as its implications for NH3 storage have been investigated using first-principles calculati…