Xin Tan

TL;DR: Density functional theory studies reveal that the neighboring Ni-Fe centers not only function in synergy to decrease the reaction barrier for the formation of COOH* and desorption of CO, but also undergo distinct structural evolution into a CO-adsorbed moiety upon CO2 uptake.

TL;DR: In this paper, the structural and electronic properties of two 2D layered arsenic materials, namely, arsenic and its alloy AsSb, were characterized using phonon and binding energy calculations.

TL;DR: In this article, the authors proposed MoSSe as a superior gas sensing material by investigating the adsorption of CO, CO2, NH3, NO and NO2 on the Janus layer by first-principles calculations.

TL;DR: It is demonstrated that by modulating the oxygen functional groups near the atomically dispersed cobalt sites with proper electrochemical/chemical treatments, a highly active and selective oxygen reduction process for hydrogen peroxide production can be obtained in acidic electrolyte, showing a negligible amount of onset overpotential and nearly 100% selectivity within a wide range of applied potentials.

TL;DR: In this paper, density functional theory computations were performed to investigate the adsorption of four organic molecules, including tetracyanoquinodimethane (TCNQ), TNE, TTF and benzyl viologen (BV), on the basal plane of MoS2 monolayer.