Toward Clean Energy and Environment: A First-Principles Design of a Multipurpose Metallic 2D Li ₂ BC Sheet

The unwavering appeal of prominent organizations, including the UN, World Health Organization (WHO), Center for Disease Control (CDC), and US DOE, to phase out fossil fuel combustion highlights the deteriorating life-support systems on Earth due to global warming, climate change, and air pollution. In response to this call-to-action, we have utilized a state-of-the-art Density Functional Theory-based material design with tailored properties to address these crises. Our efforts have led to the development of a new 2D Li2BC material that is intrinsically and extrinsically stable, metallic, and highly formable to support synthesis. This material is capable of (1) reversible H2 storage/delivery with as a high gravimetric capacity of 10.98 wt %, surpassing the US DOE 2020 target by 2-fold, and with an appropriate average adsorption energy of 0.11 eV/H2 under working temperatures (−20 to 50 °C) and pressures (up to 100 atm); (2) functioning as an anode material in lithium-ion capacitors (LICs) and lithium-ion batteries (LIBs) with a high Li storage specific capacity as of 3352.41 mAh/g, superseding graphite by a 9-fold, fast Li diffusion with a low migration barrier of 0.07 eV, and high cyclic rate performance, and stability, as Li physisorption causes negligible structural deformation to the substrate and refrains from Li clustering; and (3) detecting the CDC-listed ambient air pollutant gases, such as CO, NO, NO2, SO2, CS2, benzene, acrolein, cresol, and guaiacol, and health impudent tetrahydrocannabinol (THC) at dilute levels cost-effectively through electrical conductivity signal transduction. Such multidimensional candidacy of Li2BC calls for a synthetic enterprise.